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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.003 seconds Initial system volume: 43665.9614516893 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 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17658.806 -17658.806 -17800 -17800 273.15 273.15 43665.961 43665.961 3453.7839 3453.7839 1000 -17508.577 -17508.577 -17657.58 -17657.58 288.25501 288.25501 44142.338 44142.338 -1595.3467 -1595.3467 Loop time of 82.6525 on 1 procs for 1000 steps with 4000 atoms Performance: 1.045 ns/day, 22.959 hours/ns, 12.099 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.382 | 82.382 | 82.382 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039629 | 0.039629 | 0.039629 | 0.0 | 0.05 Output | 6.21e-05 | 6.21e-05 | 6.21e-05 | 0.0 | 0.00 Modify | 0.21047 | 0.21047 | 0.21047 | 0.0 | 0.25 Other | | 0.02033 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17508.577 -17508.577 -17657.58 -17657.58 288.25501 288.25501 44142.338 44142.338 -1595.3467 -1595.3467 2000 -17517.097 -17517.097 -17655.248 -17655.248 267.26217 267.26217 44092.267 44092.267 513.45504 513.45504 Loop time of 87.8435 on 1 procs for 1000 steps with 4000 atoms Performance: 0.984 ns/day, 24.401 hours/ns, 11.384 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.552 | 87.552 | 87.552 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065166 | 0.065166 | 0.065166 | 0.0 | 0.07 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.18563 | 0.18563 | 0.18563 | 0.0 | 0.21 Other | | 0.04094 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314176.0 ave 314176 max 314176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314176 Ave neighs/atom = 78.544000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17454.609 -17454.609 -17623.77 -17623.77 327.25301 327.25301 44222.94 44222.94 -887.66414 -887.66414 3000 -17453.858 -17453.858 -17622.126 -17622.126 325.52599 325.52599 44191.003 44191.003 523.13201 523.13201 Loop time of 88.2009 on 1 procs for 1000 steps with 4000 atoms Performance: 0.980 ns/day, 24.500 hours/ns, 11.338 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.923 | 87.923 | 87.923 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042526 | 0.042526 | 0.042526 | 0.0 | 0.05 Output | 4.89e-05 | 4.89e-05 | 4.89e-05 | 0.0 | 0.00 Modify | 0.21533 | 0.21533 | 0.21533 | 0.0 | 0.24 Other | | 0.01954 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314264.0 ave 314264 max 314264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314264 Ave neighs/atom = 78.566000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17453.858 -17453.858 -17622.126 -17622.126 325.52599 325.52599 44191.003 44191.003 523.13201 523.13201 4000 -17450.643 -17450.643 -17625.437 -17625.437 338.15071 338.15071 44188.212 44188.212 514.1274 514.1274 Loop time of 85.0551 on 1 procs for 1000 steps with 4000 atoms Performance: 1.016 ns/day, 23.626 hours/ns, 11.757 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.828 | 84.828 | 84.828 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044727 | 0.044727 | 0.044727 | 0.0 | 0.05 Output | 4.88e-05 | 4.88e-05 | 4.88e-05 | 0.0 | 0.00 Modify | 0.16244 | 0.16244 | 0.16244 | 0.0 | 0.19 Other | | 0.0197 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314394.0 ave 314394 max 314394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314394 Ave neighs/atom = 78.598500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17450.643 -17450.643 -17625.437 -17625.437 338.15071 338.15071 44188.212 44188.212 514.1274 514.1274 5000 -17455.811 -17455.811 -17624.511 -17624.511 326.36331 326.36331 44199.096 44199.096 24.890837 24.890837 Loop time of 87.2183 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.227 hours/ns, 11.465 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.918 | 86.918 | 86.918 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039585 | 0.039585 | 0.039585 | 0.0 | 0.05 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.24051 | 0.24051 | 0.24051 | 0.0 | 0.28 Other | | 0.01993 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314146.0 ave 314146 max 314146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314146 Ave neighs/atom = 78.536500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 330.186923810889, Press = -457.136201825442 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17455.811 -17455.811 -17624.511 -17624.511 326.36331 326.36331 44199.096 44199.096 24.890837 24.890837 6000 -17449.586 -17449.586 -17623.112 -17623.112 335.69746 335.69746 44248.817 44248.817 -1803.0239 -1803.0239 Loop time of 84.781 on 1 procs for 1000 steps with 4000 atoms Performance: 1.019 ns/day, 23.550 hours/ns, 11.795 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.514 | 84.514 | 84.514 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040164 | 0.040164 | 0.040164 | 0.0 | 0.05 Output | 0.0001137 | 0.0001137 | 0.0001137 | 0.0 | 0.00 Modify | 0.20731 | 0.20731 | 0.20731 | 0.0 | 0.24 Other | | 0.01943 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314320.0 ave 314320 max 314320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314320 Ave neighs/atom = 78.580000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.693656444664, Press = -17.2364874525336 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17449.586 -17449.586 -17623.112 -17623.112 335.69746 335.69746 44248.817 44248.817 -1803.0239 -1803.0239 7000 -17455.624 -17455.624 -17627.618 -17627.618 332.73396 332.73396 44179.77 44179.77 565.99765 565.99765 Loop time of 85.2881 on 1 procs for 1000 steps with 4000 atoms Performance: 1.013 ns/day, 23.691 hours/ns, 11.725 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.021 | 85.021 | 85.021 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039933 | 0.039933 | 0.039933 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.208 | 0.208 | 0.208 | 0.0 | 0.24 Other | | 0.01946 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314202.0 ave 314202 max 314202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314202 Ave neighs/atom = 78.550500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.979382304788, Press = 29.8156574421801 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17455.624 -17455.624 -17627.618 -17627.618 332.73396 332.73396 44179.77 44179.77 565.99765 565.99765 8000 -17451.898 -17451.898 -17625.065 -17625.065 335.00257 335.00257 44135.688 44135.688 2684.7653 2684.7653 Loop time of 82.8802 on 1 procs for 1000 steps with 4000 atoms Performance: 1.042 ns/day, 23.022 hours/ns, 12.066 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.634 | 82.634 | 82.634 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039819 | 0.039819 | 0.039819 | 0.0 | 0.05 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.18722 | 0.18722 | 0.18722 | 0.0 | 0.23 Other | | 0.01935 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314246.0 ave 314246 max 314246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314246 Ave neighs/atom = 78.561500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.926839410221, Press = -9.08733232838282 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17451.898 -17451.898 -17625.065 -17625.065 335.00257 335.00257 44135.688 44135.688 2684.7653 2684.7653 9000 -17456.684 -17456.684 -17628.358 -17628.358 332.115 332.115 44195.006 44195.006 -156.43446 -156.43446 Loop time of 87.8007 on 1 procs for 1000 steps with 4000 atoms Performance: 0.984 ns/day, 24.389 hours/ns, 11.389 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.552 | 87.552 | 87.552 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039733 | 0.039733 | 0.039733 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.18872 | 0.18872 | 0.18872 | 0.0 | 0.21 Other | | 0.01992 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314310.0 ave 314310 max 314310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314310 Ave neighs/atom = 78.577500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.605832439787, Press = -14.2747670837515 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17456.684 -17456.684 -17628.358 -17628.358 332.115 332.115 44195.006 44195.006 -156.43446 -156.43446 10000 -17452.312 -17452.312 -17623.316 -17623.316 330.8186 330.8186 44217.769 44217.769 -676.64808 -676.64808 Loop time of 86.663 on 1 procs for 1000 steps with 4000 atoms Performance: 0.997 ns/day, 24.073 hours/ns, 11.539 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 | 86.38 | 86.38 | 86.38 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039665 | 0.039665 | 0.039665 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.22387 | 0.22387 | 0.22387 | 0.0 | 0.26 Other | | 0.01928 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314172.0 ave 314172 max 314172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314172 Ave neighs/atom = 78.543000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757071773797, Press = -3.6914128200628 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17452.312 -17452.312 -17623.316 -17623.316 330.8186 330.8186 44217.769 44217.769 -676.64808 -676.64808 11000 -17457.389 -17457.389 -17627.562 -17627.562 329.21121 329.21121 44188.626 44188.626 59.218249 59.218249 Loop time of 87.5179 on 1 procs for 1000 steps with 4000 atoms Performance: 0.987 ns/day, 24.311 hours/ns, 11.426 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.19 | 87.19 | 87.19 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059663 | 0.059663 | 0.059663 | 0.0 | 0.07 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.22873 | 0.22873 | 0.22873 | 0.0 | 0.26 Other | | 0.03924 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314192.0 ave 314192 max 314192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314192 Ave neighs/atom = 78.548000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.00010964985, Press = -1.13019684416334 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17457.389 -17457.389 -17627.562 -17627.562 329.21121 329.21121 44188.626 44188.626 59.218249 59.218249 12000 -17454.022 -17454.022 -17626.766 -17626.766 334.18528 334.18528 44156.711 44156.711 1604.4288 1604.4288 Loop time of 88.9304 on 1 procs for 1000 steps with 4000 atoms Performance: 0.972 ns/day, 24.703 hours/ns, 11.245 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.623 | 88.623 | 88.623 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06062 | 0.06062 | 0.06062 | 0.0 | 0.07 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.22735 | 0.22735 | 0.22735 | 0.0 | 0.26 Other | | 0.01925 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314254.0 ave 314254 max 314254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314254 Ave neighs/atom = 78.563500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.948507778369, Press = -2.28746135941737 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17454.022 -17454.022 -17626.766 -17626.766 334.18528 334.18528 44156.711 44156.711 1604.4288 1604.4288 13000 -17452.456 -17452.456 -17620.794 -17620.794 325.66126 325.66126 44201.93 44201.93 281.17084 281.17084 Loop time of 82.8442 on 1 procs for 1000 steps with 4000 atoms Performance: 1.043 ns/day, 23.012 hours/ns, 12.071 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.617 | 82.617 | 82.617 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040124 | 0.040124 | 0.040124 | 0.0 | 0.05 Output | 0.0001311 | 0.0001311 | 0.0001311 | 0.0 | 0.00 Modify | 0.16733 | 0.16733 | 0.16733 | 0.0 | 0.20 Other | | 0.01935 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314280.0 ave 314280 max 314280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314280 Ave neighs/atom = 78.570000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.693859605432, Press = -11.5214088083364 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17452.456 -17452.456 -17620.794 -17620.794 325.66126 325.66126 44201.93 44201.93 281.17084 281.17084 14000 -17458.591 -17458.591 -17626.777 -17626.777 325.36615 325.36615 44248.172 44248.172 -2250.8471 -2250.8471 Loop time of 85.8461 on 1 procs for 1000 steps with 4000 atoms Performance: 1.006 ns/day, 23.846 hours/ns, 11.649 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.592 | 85.592 | 85.592 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044067 | 0.044067 | 0.044067 | 0.0 | 0.05 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.1903 | 0.1903 | 0.1903 | 0.0 | 0.22 Other | | 0.01957 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314184.0 ave 314184 max 314184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314184 Ave neighs/atom = 78.546000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.65132708995, Press = -1.23632480170423 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17458.591 -17458.591 -17626.777 -17626.777 325.36615 325.36615 44248.172 44248.172 -2250.8471 -2250.8471 15000 -17451.531 -17451.531 -17623.065 -17623.065 331.84428 331.84428 44186.336 44186.336 782.25908 782.25908 Loop time of 88.2502 on 1 procs for 1000 steps with 4000 atoms Performance: 0.979 ns/day, 24.514 hours/ns, 11.331 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.912 | 87.912 | 87.912 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061898 | 0.061898 | 0.061898 | 0.0 | 0.07 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.23711 | 0.23711 | 0.23711 | 0.0 | 0.27 Other | | 0.0394 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 313970.0 ave 313970 max 313970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313970 Ave neighs/atom = 78.492500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.669903572687, Press = 1.76233896363026 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17451.531 -17451.531 -17623.065 -17623.065 331.84428 331.84428 44186.336 44186.336 782.25908 782.25908 16000 -17448.821 -17448.821 -17623.79 -17623.79 338.48952 338.48952 44197.059 44197.059 364.82607 364.82607 Loop time of 87.5309 on 1 procs for 1000 steps with 4000 atoms Performance: 0.987 ns/day, 24.314 hours/ns, 11.425 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.183 | 87.183 | 87.183 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040067 | 0.040067 | 0.040067 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.26823 | 0.26823 | 0.26823 | 0.0 | 0.31 Other | | 0.03956 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314350.0 ave 314350 max 314350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314350 Ave neighs/atom = 78.587500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.697826535729, Press = -2.50217091666847 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17448.821 -17448.821 -17623.79 -17623.79 338.48952 338.48952 44197.059 44197.059 364.82607 364.82607 17000 -17451.423 -17451.423 -17623.628 -17623.628 333.14268 333.14268 44203.221 44203.221 8.2307051 8.2307051 Loop time of 84.9659 on 1 procs for 1000 steps with 4000 atoms Performance: 1.017 ns/day, 23.602 hours/ns, 11.769 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.692 | 84.692 | 84.692 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050728 | 0.050728 | 0.050728 | 0.0 | 0.06 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.20385 | 0.20385 | 0.20385 | 0.0 | 0.24 Other | | 0.01938 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314160.0 ave 314160 max 314160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314160 Ave neighs/atom = 78.540000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.636011106376, Press = -1.51190408691021 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17451.423 -17451.423 -17623.628 -17623.628 333.14268 333.14268 44203.221 44203.221 8.2307051 8.2307051 18000 -17459.634 -17459.634 -17626.973 -17626.973 323.72908 323.72908 44179.73 44179.73 529.44879 529.44879 Loop time of 89.9319 on 1 procs for 1000 steps with 4000 atoms Performance: 0.961 ns/day, 24.981 hours/ns, 11.120 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.639 | 89.639 | 89.639 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08028 | 0.08028 | 0.08028 | 0.0 | 0.09 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.19054 | 0.19054 | 0.19054 | 0.0 | 0.21 Other | | 0.02165 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314252.0 ave 314252 max 314252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314252 Ave neighs/atom = 78.563000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.53223029721, Press = -1.93655644669021 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17459.634 -17459.634 -17626.973 -17626.973 323.72908 323.72908 44179.73 44179.73 529.44879 529.44879 19000 -17453.926 -17453.926 -17623.297 -17623.297 327.66106 327.66106 44198.205 44198.205 121.71707 121.71707 Loop time of 87.031 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.175 hours/ns, 11.490 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.747 | 86.747 | 86.747 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039644 | 0.039644 | 0.039644 | 0.0 | 0.05 Output | 4.21e-05 | 4.21e-05 | 4.21e-05 | 0.0 | 0.00 Modify | 0.22443 | 0.22443 | 0.22443 | 0.0 | 0.26 Other | | 0.01941 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314148.0 ave 314148 max 314148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314148 Ave neighs/atom = 78.537000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.52960860319, Press = -2.02339039757016 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17453.926 -17453.926 -17623.297 -17623.297 327.66106 327.66106 44198.205 44198.205 121.71707 121.71707 20000 -17452.771 -17452.771 -17625.313 -17625.313 333.79434 333.79434 44195.712 44195.712 141.98734 141.98734 Loop time of 89.4625 on 1 procs for 1000 steps with 4000 atoms Performance: 0.966 ns/day, 24.851 hours/ns, 11.178 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.196 | 89.196 | 89.196 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059892 | 0.059892 | 0.059892 | 0.0 | 0.07 Output | 5.85e-05 | 5.85e-05 | 5.85e-05 | 0.0 | 0.00 Modify | 0.18744 | 0.18744 | 0.18744 | 0.0 | 0.21 Other | | 0.01951 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314256.0 ave 314256 max 314256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314256 Ave neighs/atom = 78.564000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.579366727877, Press = -2.18543999350968 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17452.771 -17452.771 -17625.313 -17625.313 333.79434 333.79434 44195.712 44195.712 141.98734 141.98734 21000 -17452.397 -17452.397 -17625.856 -17625.856 335.56791 335.56791 44216.404 44216.404 -829.24806 -829.24806 Loop time of 79.4039 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.057 hours/ns, 12.594 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.154 | 79.154 | 79.154 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039875 | 0.039875 | 0.039875 | 0.0 | 0.05 Output | 6.32e-05 | 6.32e-05 | 6.32e-05 | 0.0 | 0.00 Modify | 0.1905 | 0.1905 | 0.1905 | 0.0 | 0.24 Other | | 0.01964 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314142.0 ave 314142 max 314142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314142 Ave neighs/atom = 78.535500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.627177959339, Press = -2.78752247444089 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17452.397 -17452.397 -17625.856 -17625.856 335.56791 335.56791 44216.404 44216.404 -829.24806 -829.24806 22000 -17454.709 -17454.709 -17623.264 -17623.264 326.07958 326.07958 44228.262 44228.262 -1149.6758 -1149.6758 Loop time of 81.214 on 1 procs for 1000 steps with 4000 atoms Performance: 1.064 ns/day, 22.559 hours/ns, 12.313 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.987 | 80.987 | 80.987 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039898 | 0.039898 | 0.039898 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16725 | 0.16725 | 0.16725 | 0.0 | 0.21 Other | | 0.01934 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314220.0 ave 314220 max 314220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314220 Ave neighs/atom = 78.555000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.717514751216, Press = 0.528574163492001 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17454.709 -17454.709 -17623.264 -17623.264 326.07958 326.07958 44228.262 44228.262 -1149.6758 -1149.6758 23000 -17449.386 -17449.386 -17622.706 -17622.706 335.29846 335.29846 44163.164 44163.164 1755.5641 1755.5641 Loop time of 81.2759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.063 ns/day, 22.577 hours/ns, 12.304 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.019 | 81.019 | 81.019 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040072 | 0.040072 | 0.040072 | 0.0 | 0.05 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.19744 | 0.19744 | 0.19744 | 0.0 | 0.24 Other | | 0.01965 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314130.0 ave 314130 max 314130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314130 Ave neighs/atom = 78.532500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.836325139637, Press = 0.521839416207925 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17449.386 -17449.386 -17622.706 -17622.706 335.29846 335.29846 44163.164 44163.164 1755.5641 1755.5641 24000 -17450.095 -17450.095 -17622.703 -17622.703 333.92009 333.92009 44171.978 44171.978 1343.1165 1343.1165 Loop time of 81.2479 on 1 procs for 1000 steps with 4000 atoms Performance: 1.063 ns/day, 22.569 hours/ns, 12.308 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.999 | 80.999 | 80.999 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040191 | 0.040191 | 0.040191 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.18785 | 0.18785 | 0.18785 | 0.0 | 0.23 Other | | 0.02083 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314296.0 ave 314296 max 314296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314296 Ave neighs/atom = 78.574000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.860457467371, Press = -3.83735051531129 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17450.095 -17450.095 -17622.703 -17622.703 333.92009 333.92009 44171.978 44171.978 1343.1165 1343.1165 25000 -17460.305 -17460.305 -17631.133 -17631.133 330.47852 330.47852 44226.184 44226.184 -1825.9675 -1825.9675 Loop time of 82.482 on 1 procs for 1000 steps with 4000 atoms Performance: 1.048 ns/day, 22.912 hours/ns, 12.124 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.235 | 82.235 | 82.235 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040416 | 0.040416 | 0.040416 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.18685 | 0.18685 | 0.18685 | 0.0 | 0.23 Other | | 0.01927 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314258.0 ave 314258 max 314258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314258 Ave neighs/atom = 78.564500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.796287342551, Press = -2.64958131044808 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17460.305 -17460.305 -17631.133 -17631.133 330.47852 330.47852 44226.184 44226.184 -1825.9675 -1825.9675 26000 -17452.219 -17452.219 -17627.994 -17627.994 340.04887 340.04887 44217.029 44217.029 -1022.9331 -1022.9331 Loop time of 78.4282 on 1 procs for 1000 steps with 4000 atoms Performance: 1.102 ns/day, 21.786 hours/ns, 12.751 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 | 78.122 | 78.122 | 78.122 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079914 | 0.079914 | 0.079914 | 0.0 | 0.10 Output | 4.26e-05 | 4.26e-05 | 4.26e-05 | 0.0 | 0.00 Modify | 0.20687 | 0.20687 | 0.20687 | 0.0 | 0.26 Other | | 0.01933 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314030.0 ave 314030 max 314030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314030 Ave neighs/atom = 78.507500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.755754045001, Press = -0.368134668002866 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17452.219 -17452.219 -17627.994 -17627.994 340.04887 340.04887 44217.029 44217.029 -1022.9331 -1022.9331 27000 -17453.058 -17453.058 -17624.369 -17624.369 331.41154 331.41154 44187.69 44187.69 572.14571 572.14571 Loop time of 75.372 on 1 procs for 1000 steps with 4000 atoms Performance: 1.146 ns/day, 20.937 hours/ns, 13.268 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 | 75.146 | 75.146 | 75.146 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03963 | 0.03963 | 0.03963 | 0.0 | 0.05 Output | 4.11e-05 | 4.11e-05 | 4.11e-05 | 0.0 | 0.00 Modify | 0.16693 | 0.16693 | 0.16693 | 0.0 | 0.22 Other | | 0.01974 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314076.0 ave 314076 max 314076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314076 Ave neighs/atom = 78.519000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.723155835579, Press = -0.718656421831904 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17453.058 -17453.058 -17624.369 -17624.369 331.41154 331.41154 44187.69 44187.69 572.14571 572.14571 28000 -17455.056 -17455.056 -17628.074 -17628.074 334.71477 334.71477 44193.022 44193.022 15.426245 15.426245 Loop time of 73.6958 on 1 procs for 1000 steps with 4000 atoms Performance: 1.172 ns/day, 20.471 hours/ns, 13.569 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.469 | 73.469 | 73.469 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039763 | 0.039763 | 0.039763 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16779 | 0.16779 | 0.16779 | 0.0 | 0.23 Other | | 0.01942 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314252.0 ave 314252 max 314252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314252 Ave neighs/atom = 78.563000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.786791663192, Press = -1.83312560359024 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17455.056 -17455.056 -17628.074 -17628.074 334.71477 334.71477 44193.022 44193.022 15.426245 15.426245 29000 -17452.534 -17452.534 -17625.666 -17625.666 334.93607 334.93607 44211.179 44211.179 -517.7616 -517.7616 Loop time of 72.6751 on 1 procs for 1000 steps with 4000 atoms Performance: 1.189 ns/day, 20.188 hours/ns, 13.760 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.448 | 72.448 | 72.448 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039779 | 0.039779 | 0.039779 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16765 | 0.16765 | 0.16765 | 0.0 | 0.23 Other | | 0.01927 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314162.0 ave 314162 max 314162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314162 Ave neighs/atom = 78.540500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.802524903271, Press = -1.29900817698473 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17452.534 -17452.534 -17625.666 -17625.666 334.93607 334.93607 44211.179 44211.179 -517.7616 -517.7616 30000 -17459.256 -17459.256 -17628.471 -17628.471 327.35953 327.35953 44189.91 44189.91 -58.385759 -58.385759 Loop time of 69.9045 on 1 procs for 1000 steps with 4000 atoms Performance: 1.236 ns/day, 19.418 hours/ns, 14.305 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 | 69.678 | 69.678 | 69.678 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039173 | 0.039173 | 0.039173 | 0.0 | 0.06 Output | 6.94e-05 | 6.94e-05 | 6.94e-05 | 0.0 | 0.00 Modify | 0.16804 | 0.16804 | 0.16804 | 0.0 | 0.24 Other | | 0.01916 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314110.0 ave 314110 max 314110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314110 Ave neighs/atom = 78.527500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757856736469, Press = -1.39991914416932 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17459.256 -17459.256 -17628.471 -17628.471 327.35953 327.35953 44189.91 44189.91 -58.385759 -58.385759 31000 -17450.597 -17450.597 -17624.774 -17624.774 336.95693 336.95693 44201.253 44201.253 -39.374521 -39.374521 Loop time of 69.653 on 1 procs for 1000 steps with 4000 atoms Performance: 1.240 ns/day, 19.348 hours/ns, 14.357 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 | 69.43 | 69.43 | 69.43 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039254 | 0.039254 | 0.039254 | 0.0 | 0.06 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.16453 | 0.16453 | 0.16453 | 0.0 | 0.24 Other | | 0.01919 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314084.0 ave 314084 max 314084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314084 Ave neighs/atom = 78.521000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.716196054741, Press = -1.23198332832786 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17450.597 -17450.597 -17624.774 -17624.774 336.95693 336.95693 44201.253 44201.253 -39.374521 -39.374521 32000 -17447.413 -17447.413 -17623.029 -17623.029 339.74202 339.74202 44225.568 44225.568 -761.36086 -761.36086 Loop time of 69.8053 on 1 procs for 1000 steps with 4000 atoms Performance: 1.238 ns/day, 19.390 hours/ns, 14.326 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 | 69.582 | 69.582 | 69.582 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03933 | 0.03933 | 0.03933 | 0.0 | 0.06 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.16481 | 0.16481 | 0.16481 | 0.0 | 0.24 Other | | 0.01925 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314116.0 ave 314116 max 314116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314116 Ave neighs/atom = 78.529000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.725677382483, Press = -1.40203965210642 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17447.413 -17447.413 -17623.029 -17623.029 339.74202 339.74202 44225.568 44225.568 -761.36086 -761.36086 33000 -17454.14 -17454.14 -17625.913 -17625.913 332.30646 332.30646 44204.748 44204.748 -340.42337 -340.42337 Loop time of 70.474 on 1 procs for 1000 steps with 4000 atoms Performance: 1.226 ns/day, 19.576 hours/ns, 14.190 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 | 70.249 | 70.249 | 70.249 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039346 | 0.039346 | 0.039346 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16629 | 0.16629 | 0.16629 | 0.0 | 0.24 Other | | 0.0193 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314194.0 ave 314194 max 314194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314194 Ave neighs/atom = 78.548500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.810301270362, Press = 0.0517493152519613 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17454.14 -17454.14 -17625.913 -17625.913 332.30646 332.30646 44204.748 44204.748 -340.42337 -340.42337 34000 -17446.394 -17446.394 -17619.309 -17619.309 334.51714 334.51714 44164.985 44164.985 2062.928 2062.928 Loop time of 70.5983 on 1 procs for 1000 steps with 4000 atoms Performance: 1.224 ns/day, 19.611 hours/ns, 14.165 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.372 | 70.372 | 70.372 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039864 | 0.039864 | 0.039864 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16699 | 0.16699 | 0.16699 | 0.0 | 0.24 Other | | 0.01929 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314120.0 ave 314120 max 314120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314120 Ave neighs/atom = 78.530000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867148360432, Press = -1.23707369979944 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17446.394 -17446.394 -17619.309 -17619.309 334.51714 334.51714 44164.985 44164.985 2062.928 2062.928 35000 -17453.738 -17453.738 -17625.121 -17625.121 331.5519 331.5519 44211.607 44211.607 -567.92961 -567.92961 Loop time of 69.9854 on 1 procs for 1000 steps with 4000 atoms Performance: 1.235 ns/day, 19.440 hours/ns, 14.289 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 | 69.761 | 69.761 | 69.761 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039439 | 0.039439 | 0.039439 | 0.0 | 0.06 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.16575 | 0.16575 | 0.16575 | 0.0 | 0.24 Other | | 0.01929 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314372.0 ave 314372 max 314372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314372 Ave neighs/atom = 78.593000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917164360478, Press = -3.52770304564876 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17453.738 -17453.738 -17625.121 -17625.121 331.5519 331.5519 44211.607 44211.607 -567.92961 -567.92961 36000 -17453.348 -17453.348 -17625.681 -17625.681 333.38906 333.38906 44255.332 44255.332 -2471.4469 -2471.4469 Loop time of 70.2899 on 1 procs for 1000 steps with 4000 atoms Performance: 1.229 ns/day, 19.525 hours/ns, 14.227 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 | 70.065 | 70.065 | 70.065 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039638 | 0.039638 | 0.039638 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16571 | 0.16571 | 0.16571 | 0.0 | 0.24 Other | | 0.01915 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314142.0 ave 314142 max 314142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314142 Ave neighs/atom = 78.535500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.94666731052, Press = -0.498389488841606 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17453.348 -17453.348 -17625.681 -17625.681 333.38906 333.38906 44255.332 44255.332 -2471.4469 -2471.4469 37000 -17449.256 -17449.256 -17623.987 -17623.987 338.02799 338.02799 44188.441 44188.441 533.01495 533.01495 Loop time of 70.204 on 1 procs for 1000 steps with 4000 atoms Performance: 1.231 ns/day, 19.501 hours/ns, 14.244 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 | 69.979 | 69.979 | 69.979 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039645 | 0.039645 | 0.039645 | 0.0 | 0.06 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16592 | 0.16592 | 0.16592 | 0.0 | 0.24 Other | | 0.01921 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314056.0 ave 314056 max 314056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314056 Ave neighs/atom = 78.514000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.965868332737, Press = -0.285735650359304 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17449.256 -17449.256 -17623.987 -17623.987 338.02799 338.02799 44188.441 44188.441 533.01495 533.01495 38000 -17450.378 -17450.378 -17623.591 -17623.591 335.09296 335.09296 44191.57 44191.57 360.95588 360.95588 Loop time of 70.6282 on 1 procs for 1000 steps with 4000 atoms Performance: 1.223 ns/day, 19.619 hours/ns, 14.159 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 | 70.403 | 70.403 | 70.403 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039531 | 0.039531 | 0.039531 | 0.0 | 0.06 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.1666 | 0.1666 | 0.1666 | 0.0 | 0.24 Other | | 0.0193 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314332.0 ave 314332 max 314332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314332 Ave neighs/atom = 78.583000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.984637510266, Press = -1.18313708798381 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17450.378 -17450.378 -17623.591 -17623.591 335.09296 335.09296 44191.57 44191.57 360.95588 360.95588 39000 -17455.762 -17455.762 -17625.571 -17625.571 328.50686 328.50686 44206.125 44206.125 -469.24535 -469.24535 Loop time of 70.4457 on 1 procs for 1000 steps with 4000 atoms Performance: 1.226 ns/day, 19.568 hours/ns, 14.195 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 | 70.219 | 70.219 | 70.219 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039703 | 0.039703 | 0.039703 | 0.0 | 0.06 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16778 | 0.16778 | 0.16778 | 0.0 | 0.24 Other | | 0.01947 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314342.0 ave 314342 max 314342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314342 Ave neighs/atom = 78.585500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.047660427026, Press = -1.33765370610134 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17455.762 -17455.762 -17625.571 -17625.571 328.50686 328.50686 44206.125 44206.125 -469.24535 -469.24535 40000 -17453.672 -17453.672 -17627.233 -17627.233 335.76635 335.76635 44220.418 44220.418 -1139.1241 -1139.1241 Loop time of 69.8285 on 1 procs for 1000 steps with 4000 atoms Performance: 1.237 ns/day, 19.397 hours/ns, 14.321 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 | 69.604 | 69.604 | 69.604 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03921 | 0.03921 | 0.03921 | 0.0 | 0.06 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.16596 | 0.16596 | 0.16596 | 0.0 | 0.24 Other | | 0.0192 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314166.0 ave 314166 max 314166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314166 Ave neighs/atom = 78.541500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.096960206117, Press = -0.38228422575948 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17453.672 -17453.672 -17627.233 -17627.233 335.76635 335.76635 44220.418 44220.418 -1139.1241 -1139.1241 41000 -17458.772 -17458.772 -17629.656 -17629.656 330.58645 330.58645 44143.106 44143.106 1738.0335 1738.0335 Loop time of 70.0587 on 1 procs for 1000 steps with 4000 atoms Performance: 1.233 ns/day, 19.461 hours/ns, 14.274 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 | 69.834 | 69.834 | 69.834 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039183 | 0.039183 | 0.039183 | 0.0 | 0.06 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.16588 | 0.16588 | 0.16588 | 0.0 | 0.24 Other | | 0.01915 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314202.0 ave 314202 max 314202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314202 Ave neighs/atom = 78.550500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.092090078261, Press = 0.297979080611609 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17458.772 -17458.772 -17629.656 -17629.656 330.58645 330.58645 44143.106 44143.106 1738.0335 1738.0335 42000 -17451.577 -17451.577 -17624.573 -17624.573 334.67251 334.67251 44157.382 44157.382 1752.3713 1752.3713 Loop time of 70.2911 on 1 procs for 1000 steps with 4000 atoms Performance: 1.229 ns/day, 19.525 hours/ns, 14.227 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.065 | 70.065 | 70.065 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039546 | 0.039546 | 0.039546 | 0.0 | 0.06 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.16674 | 0.16674 | 0.16674 | 0.0 | 0.24 Other | | 0.01933 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314290.0 ave 314290 max 314290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314290 Ave neighs/atom = 78.572500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.041867885438, Press = -2.05036113487004 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17451.577 -17451.577 -17624.573 -17624.573 334.67251 334.67251 44157.382 44157.382 1752.3713 1752.3713 43000 -17456.78 -17456.78 -17628.324 -17628.324 331.8625 331.8625 44220.165 44220.165 -1317.2573 -1317.2573 Loop time of 70.3177 on 1 procs for 1000 steps with 4000 atoms Performance: 1.229 ns/day, 19.533 hours/ns, 14.221 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 | 70.092 | 70.092 | 70.092 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039496 | 0.039496 | 0.039496 | 0.0 | 0.06 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.16642 | 0.16642 | 0.16642 | 0.0 | 0.24 Other | | 0.01929 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314252.0 ave 314252 max 314252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314252 Ave neighs/atom = 78.563000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.035077250133, Press = -1.73434261489051 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17456.78 -17456.78 -17628.324 -17628.324 331.8625 331.8625 44220.165 44220.165 -1317.2573 -1317.2573 44000 -17446.237 -17446.237 -17621.573 -17621.573 339.19976 339.19976 44218.605 44218.605 -425.36621 -425.36621 Loop time of 68.9933 on 1 procs for 1000 steps with 4000 atoms Performance: 1.252 ns/day, 19.165 hours/ns, 14.494 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 | 68.772 | 68.772 | 68.772 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038826 | 0.038826 | 0.038826 | 0.0 | 0.06 Output | 7.21e-05 | 7.21e-05 | 7.21e-05 | 0.0 | 0.00 Modify | 0.1635 | 0.1635 | 0.1635 | 0.0 | 0.24 Other | | 0.019 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314114.0 ave 314114 max 314114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314114 Ave neighs/atom = 78.528500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.044104967821, Press = -0.4049953165854 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17446.237 -17446.237 -17621.573 -17621.573 339.19976 339.19976 44218.605 44218.605 -425.36621 -425.36621 45000 -17453.468 -17453.468 -17623.678 -17623.678 329.28264 329.28264 44183.893 44183.893 726.53972 726.53972 Loop time of 67.0778 on 1 procs for 1000 steps with 4000 atoms Performance: 1.288 ns/day, 18.633 hours/ns, 14.908 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 | 66.859 | 66.859 | 66.859 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03825 | 0.03825 | 0.03825 | 0.0 | 0.06 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.16199 | 0.16199 | 0.16199 | 0.0 | 0.24 Other | | 0.01876 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314190.0 ave 314190 max 314190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314190 Ave neighs/atom = 78.547500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.069455895336, Press = -0.841590489817794 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17453.468 -17453.468 -17623.678 -17623.678 329.28264 329.28264 44183.893 44183.893 726.53972 726.53972 46000 -17449.193 -17449.193 -17624.068 -17624.068 338.30714 338.30714 44200.278 44200.278 43.987729 43.987729 Loop time of 67.4237 on 1 procs for 1000 steps with 4000 atoms Performance: 1.281 ns/day, 18.729 hours/ns, 14.832 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.203 | 67.203 | 67.203 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038659 | 0.038659 | 0.038659 | 0.0 | 0.06 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16299 | 0.16299 | 0.16299 | 0.0 | 0.24 Other | | 0.01884 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314288.0 ave 314288 max 314288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314288 Ave neighs/atom = 78.572000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.060808361955, Press = -1.12530744048339 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17449.193 -17449.193 -17624.068 -17624.068 338.30714 338.30714 44200.278 44200.278 43.987729 43.987729 47000 -17453.949 -17453.949 -17624.288 -17624.288 329.53135 329.53135 44195.632 44195.632 73.508775 73.508775 Loop time of 67.3044 on 1 procs for 1000 steps with 4000 atoms Performance: 1.284 ns/day, 18.696 hours/ns, 14.858 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.085 | 67.085 | 67.085 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038274 | 0.038274 | 0.038274 | 0.0 | 0.06 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.1619 | 0.1619 | 0.1619 | 0.0 | 0.24 Other | | 0.01875 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314354.0 ave 314354 max 314354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314354 Ave neighs/atom = 78.588500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.096233873374, Press = -1.13224522919561 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17453.949 -17453.949 -17624.288 -17624.288 329.53135 329.53135 44195.632 44195.632 73.508775 73.508775 48000 -17448.615 -17448.615 -17625.153 -17625.153 341.52488 341.52488 44214.323 44214.323 -662.06878 -662.06878 Loop time of 67.6467 on 1 procs for 1000 steps with 4000 atoms Performance: 1.277 ns/day, 18.791 hours/ns, 14.783 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 | 67.426 | 67.426 | 67.426 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038873 | 0.038873 | 0.038873 | 0.0 | 0.06 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.16314 | 0.16314 | 0.16314 | 0.0 | 0.24 Other | | 0.01892 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314206.0 ave 314206 max 314206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314206 Ave neighs/atom = 78.551500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.122790104662, Press = -0.744830680797369 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17448.615 -17448.615 -17625.153 -17625.153 341.52488 341.52488 44214.323 44214.323 -662.06878 -662.06878 49000 -17455.933 -17455.933 -17627.047 -17627.047 331.03023 331.03023 44176.274 44176.274 616.56111 616.56111 Loop time of 67.6261 on 1 procs for 1000 steps with 4000 atoms Performance: 1.278 ns/day, 18.785 hours/ns, 14.787 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 | 67.403 | 67.403 | 67.403 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039621 | 0.039621 | 0.039621 | 0.0 | 0.06 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.1618 | 0.1618 | 0.1618 | 0.0 | 0.24 Other | | 0.02143 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 314236.0 ave 314236 max 314236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314236 Ave neighs/atom = 78.559000 Neighbor list builds = 0 Dangerous builds = 0 44198.2267321721 LAMMPS calculation completed