LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.99461 3.99461 3.99461 Created orthogonal box = (0 0 0) to (39.9461 39.9461 39.9461) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000527859 secs Initial system volume: 63741.5491299752 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12967.249 -12967.249 -13139.458 -13139.458 333.15 333.15 63741.549 63741.549 2885.713 2885.713 1000 -12777.021 -12777.021 -12949.53 -12949.53 333.72986 333.72986 65547.678 65547.678 420.37102 420.37102 Loop time of 67.8125 on 1 procs for 1000 steps with 4000 atoms Performance: 1.274 ns/day, 18.837 hours/ns, 14.747 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.194 | 67.194 | 67.194 | 0.0 | 99.09 Neigh | 0.05621 | 0.05621 | 0.05621 | 0.0 | 0.08 Comm | 0.099462 | 0.099462 | 0.099462 | 0.0 | 0.15 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.44236 | 0.44236 | 0.44236 | 0.0 | 0.65 Other | | 0.02033 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468916 ave 468916 max 468916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468916 Ave neighs/atom = 117.229 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12777.021 -12777.021 -12949.53 -12949.53 333.72986 333.72986 65547.678 65547.678 420.37102 420.37102 2000 -12794.397 -12794.397 -12963.081 -12963.081 326.33019 326.33019 65573.961 65573.961 -275.72201 -275.72201 Loop time of 66.4318 on 1 procs for 1000 steps with 4000 atoms Performance: 1.301 ns/day, 18.453 hours/ns, 15.053 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.975 | 65.975 | 65.975 | 0.0 | 99.31 Neigh | 0.037298 | 0.037298 | 0.037298 | 0.0 | 0.06 Comm | 0.059443 | 0.059443 | 0.059443 | 0.0 | 0.09 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.32065 | 0.32065 | 0.32065 | 0.0 | 0.48 Other | | 0.03973 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463134 ave 463134 max 463134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463134 Ave neighs/atom = 115.784 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12794.397 -12794.397 -12963.081 -12963.081 326.33019 326.33019 65573.961 65573.961 -275.72201 -275.72201 3000 -12784.996 -12784.996 -12961.109 -12961.109 340.70225 340.70225 65623.991 65623.991 -296.44369 -296.44369 Loop time of 68.084 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.912 hours/ns, 14.688 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.568 | 67.568 | 67.568 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070886 | 0.070886 | 0.070886 | 0.0 | 0.10 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.42537 | 0.42537 | 0.42537 | 0.0 | 0.62 Other | | 0.01958 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463266 ave 463266 max 463266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463266 Ave neighs/atom = 115.817 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12784.996 -12784.996 -12961.109 -12961.109 340.70225 340.70225 65623.991 65623.991 -296.44369 -296.44369 4000 -12790.076 -12790.076 -12961.09 -12961.09 330.83686 330.83686 65559.639 65559.639 -53.391311 -53.391311 Loop time of 69.2902 on 1 procs for 1000 steps with 4000 atoms Performance: 1.247 ns/day, 19.247 hours/ns, 14.432 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.82 | 68.82 | 68.82 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057842 | 0.057842 | 0.057842 | 0.0 | 0.08 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.39305 | 0.39305 | 0.39305 | 0.0 | 0.57 Other | | 0.0193 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462664 ave 462664 max 462664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462664 Ave neighs/atom = 115.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12790.076 -12790.076 -12961.09 -12961.09 330.83686 330.83686 65559.639 65559.639 -53.391311 -53.391311 5000 -12789.456 -12789.456 -12961.751 -12961.751 333.31607 333.31607 65486.514 65486.514 473.91908 473.91908 Loop time of 68.8293 on 1 procs for 1000 steps with 4000 atoms Performance: 1.255 ns/day, 19.119 hours/ns, 14.529 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.376 | 68.376 | 68.376 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058104 | 0.058104 | 0.058104 | 0.0 | 0.08 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35627 | 0.35627 | 0.35627 | 0.0 | 0.52 Other | | 0.03915 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463538 ave 463538 max 463538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463538 Ave neighs/atom = 115.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.463454340023, Press = 129.311366934949 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12789.456 -12789.456 -12961.751 -12961.751 333.31607 333.31607 65486.514 65486.514 473.91908 473.91908 6000 -12786.649 -12786.649 -12958.098 -12958.098 331.67951 331.67951 65491.62 65491.62 477.6892 477.6892 Loop time of 75.8006 on 1 procs for 1000 steps with 4000 atoms Performance: 1.140 ns/day, 21.056 hours/ns, 13.193 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.295 | 75.295 | 75.295 | 0.0 | 99.33 Neigh | 0.031631 | 0.031631 | 0.031631 | 0.0 | 0.04 Comm | 0.078709 | 0.078709 | 0.078709 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31643 | 0.31643 | 0.31643 | 0.0 | 0.42 Other | | 0.07919 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463702 ave 463702 max 463702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463702 Ave neighs/atom = 115.925 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 332.573972464737, Press = 55.6545564631444 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12786.649 -12786.649 -12958.098 -12958.098 331.67951 331.67951 65491.62 65491.62 477.6892 477.6892 7000 -12789.967 -12789.967 -12963.094 -12963.094 334.92616 334.92616 65657.58 65657.58 -673.72153 -673.72153 Loop time of 73.8696 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.519 hours/ns, 13.537 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.177 | 73.177 | 73.177 | 0.0 | 99.06 Neigh | 0.06973 | 0.06973 | 0.06973 | 0.0 | 0.09 Comm | 0.058939 | 0.058939 | 0.058939 | 0.0 | 0.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44456 | 0.44456 | 0.44456 | 0.0 | 0.60 Other | | 0.1191 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogr 1 0 0 0 0 0 0 0 0 0 FullNghs: 465428 ave 465428 max 465428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465428 Ave neighs/atom = 116.357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.101944510139, Press = -10.8978168132358 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12811.057 -12811.057 -12972.966 -12972.966 313.2242 313.2242 65570.346 65570.346 -662.98281 -662.98281 8000 -12805.95 -12805.95 -12971.038 -12971.038 319.3732 319.3732 65345.604 65345.604 759.17725 759.17725 Loop time of 73.1928 on 1 procs for 1000 steps with 4000 atoms Performance: 1.180 ns/day, 20.331 hours/ns, 13.663 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.809 | 72.809 | 72.809 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068027 | 0.068027 | 0.068027 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29664 | 0.29664 | 0.29664 | 0.0 | 0.41 Other | | 0.01937 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464664 ave 464664 max 464664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464664 Ave neighs/atom = 116.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.846038025164, Press = -3.04661114263867 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12805.95 -12805.95 -12971.038 -12971.038 319.3732 319.3732 65345.604 65345.604 759.17725 759.17725 9000 -12811.146 -12811.146 -12971.897 -12971.897 310.98217 310.98217 65430.218 65430.218 138.66132 138.66132 Loop time of 73.8959 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.527 hours/ns, 13.533 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.382 | 73.382 | 73.382 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13768 | 0.13768 | 0.13768 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3568 | 0.3568 | 0.3568 | 0.0 | 0.48 Other | | 0.01956 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468026 ave 468026 max 468026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468026 Ave neighs/atom = 117.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.173078378053, Press = 9.70082302901138 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12811.146 -12811.146 -12971.897 -12971.897 310.98217 310.98217 65430.218 65430.218 138.66132 138.66132 10000 -12806.129 -12806.129 -12969.035 -12969.035 315.15262 315.15262 65587.806 65587.806 -667.69857 -667.69857 Loop time of 85.1999 on 1 procs for 1000 steps with 4000 atoms Performance: 1.014 ns/day, 23.667 hours/ns, 11.737 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.483 | 84.483 | 84.483 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098308 | 0.098308 | 0.098308 | 0.0 | 0.12 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.59863 | 0.59863 | 0.59863 | 0.0 | 0.70 Other | | 0.01952 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466854 ave 466854 max 466854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466854 Ave neighs/atom = 116.713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.402841540552, Press = -0.0733270766066334 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12806.129 -12806.129 -12969.035 -12969.035 315.15262 315.15262 65587.806 65587.806 -667.69857 -667.69857 11000 -12809.348 -12809.348 -12972.114 -12972.114 314.88124 314.88124 65449.785 65449.785 94.519465 94.519465 Loop time of 85.1468 on 1 procs for 1000 steps with 4000 atoms Performance: 1.015 ns/day, 23.652 hours/ns, 11.744 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.428 | 84.428 | 84.428 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11846 | 0.11846 | 0.11846 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.55949 | 0.55949 | 0.55949 | 0.0 | 0.66 Other | | 0.04039 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463748 ave 463748 max 463748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463748 Ave neighs/atom = 115.937 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.1935595474, Press = -2.17453963387959 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12809.348 -12809.348 -12972.114 -12972.114 314.88124 314.88124 65449.785 65449.785 94.519465 94.519465 12000 -12809.422 -12809.422 -12970.565 -12970.565 311.74124 311.74124 65404.413 65404.413 348.11212 348.11212 Loop time of 85.1693 on 1 procs for 1000 steps with 4000 atoms Performance: 1.014 ns/day, 23.658 hours/ns, 11.741 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.452 | 84.452 | 84.452 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15835 | 0.15835 | 0.15835 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.51887 | 0.51887 | 0.51887 | 0.0 | 0.61 Other | | 0.03968 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466380 ave 466380 max 466380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466380 Ave neighs/atom = 116.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.021701360669, Press = 2.85592880947182 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12809.422 -12809.422 -12970.565 -12970.565 311.74124 311.74124 65404.413 65404.413 348.11212 348.11212 13000 -12811.322 -12811.322 -12970.162 -12970.162 307.28727 307.28727 65547.005 65547.005 -504.70751 -504.70751 Loop time of 82.5347 on 1 procs for 1000 steps with 4000 atoms Performance: 1.047 ns/day, 22.926 hours/ns, 12.116 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.984 | 81.984 | 81.984 | 0.0 | 99.33 Neigh | 0.033399 | 0.033399 | 0.033399 | 0.0 | 0.04 Comm | 0.058367 | 0.058367 | 0.058367 | 0.0 | 0.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39968 | 0.39968 | 0.39968 | 0.0 | 0.48 Other | | 0.05955 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464562 ave 464562 max 464562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464562 Ave neighs/atom = 116.141 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 312.941443380674, Press = 3.81304915305378 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12811.322 -12811.322 -12970.162 -12970.162 307.28727 307.28727 65547.005 65547.005 -504.70751 -504.70751 14000 -12812.141 -12812.141 -12970.137 -12970.137 305.65239 305.65239 65492.164 65492.164 -227.86333 -227.86333 Loop time of 79.7686 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.158 hours/ns, 12.536 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.158 | 79.158 | 79.158 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078285 | 0.078285 | 0.078285 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43227 | 0.43227 | 0.43227 | 0.0 | 0.54 Other | | 0.09993 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464100 ave 464100 max 464100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464100 Ave neighs/atom = 116.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.058316939137, Press = -3.86849434655202 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12812.141 -12812.141 -12970.137 -12970.137 305.65239 305.65239 65492.164 65492.164 -227.86333 -227.86333 15000 -12804.147 -12804.147 -12968.16 -12968.16 317.29449 317.29449 65336.874 65336.874 902.75732 902.75732 Loop time of 79.2296 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 22.008 hours/ns, 12.622 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.552 | 78.552 | 78.552 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078384 | 0.078384 | 0.078384 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.55978 | 0.55978 | 0.55978 | 0.0 | 0.71 Other | | 0.03968 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465018 ave 465018 max 465018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465018 Ave neighs/atom = 116.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.238608264786, Press = 1.38914236000738 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12804.147 -12804.147 -12968.16 -12968.16 317.29449 317.29449 65336.874 65336.874 902.75732 902.75732 16000 -12812.727 -12812.727 -12971.852 -12971.852 307.83947 307.83947 65488.249 65488.249 -185.0021 -185.0021 Loop time of 78.338 on 1 procs for 1000 steps with 4000 atoms Performance: 1.103 ns/day, 21.761 hours/ns, 12.765 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.712 | 77.712 | 77.712 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13807 | 0.13807 | 0.13807 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45807 | 0.45807 | 0.45807 | 0.0 | 0.58 Other | | 0.02958 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467732 ave 467732 max 467732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467732 Ave neighs/atom = 116.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.270575519323, Press = 2.71662837220494 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12812.727 -12812.727 -12971.852 -12971.852 307.83947 307.83947 65488.249 65488.249 -185.0021 -185.0021 17000 -12811.453 -12811.453 -12970.49 -12970.49 307.66732 307.66732 65454.411 65454.411 15.222477 15.222477 Loop time of 76.6365 on 1 procs for 1000 steps with 4000 atoms Performance: 1.127 ns/day, 21.288 hours/ns, 13.049 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.198 | 76.198 | 76.198 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098369 | 0.098369 | 0.098369 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28023 | 0.28023 | 0.28023 | 0.0 | 0.37 Other | | 0.05988 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465854 ave 465854 max 465854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465854 Ave neighs/atom = 116.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.216109711304, Press = 0.216901460888976 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12811.453 -12811.453 -12970.49 -12970.49 307.66732 307.66732 65454.411 65454.411 15.222477 15.222477 18000 -12812.166 -12812.166 -12975.195 -12975.195 315.39161 315.39161 65453.612 65453.612 -79.644661 -79.644661 Loop time of 70.5638 on 1 procs for 1000 steps with 4000 atoms Performance: 1.224 ns/day, 19.601 hours/ns, 14.172 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.96 | 69.96 | 69.96 | 0.0 | 99.14 Neigh | 0.05608 | 0.05608 | 0.05608 | 0.0 | 0.08 Comm | 0.078696 | 0.078696 | 0.078696 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4093 | 0.4093 | 0.4093 | 0.0 | 0.58 Other | | 0.05936 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467484 ave 467484 max 467484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467484 Ave neighs/atom = 116.871 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.025414618041, Press = 0.622828045003642 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12812.166 -12812.166 -12975.195 -12975.195 315.39161 315.39161 65453.612 65453.612 -79.644661 -79.644661 19000 -12811.399 -12811.399 -12972.89 -12972.89 312.41489 312.41489 65451.781 65451.781 -11.620521 -11.620521 Loop time of 60.2341 on 1 procs for 1000 steps with 4000 atoms Performance: 1.434 ns/day, 16.732 hours/ns, 16.602 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.718 | 59.718 | 59.718 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1182 | 0.1182 | 0.1182 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37816 | 0.37816 | 0.37816 | 0.0 | 0.63 Other | | 0.01934 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466922 ave 466922 max 466922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466922 Ave neighs/atom = 116.731 Neighbor list builds 0 Dangerous builds = 0 flag: Temp = 292.873535056264, Press = 0.0255924030497237 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12832.161 -12832.161 -12982.522 -12982.522 290.88224 290.88224 65316.262 65316.262 160.28806 160.28806 20000 -12828.657 -12828.657 -12981.626 -12981.626 295.93049 295.93049 65347.263 65347.263 173.17748 173.17748 Loop time of 57.3288 on 1 procs for 1000 steps with 4000 atoms Performance: 1.507 ns/day, 15.925 hours/ns, 17.443 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.911 | 56.911 | 56.911 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058386 | 0.058386 | 0.058386 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31966 | 0.31966 | 0.31966 | 0.0 | 0.56 Other | | 0.03954 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468954 ave 468954 max 468954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468954 Ave neighs/atom = 117.239 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.848261648813, Press = 3.34125037790464 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12828.657 -12828.657 -12981.626 -12981.626 295.93049 295.93049 65347.263 65347.263 173.17748 173.17748 21000 -12834.59 -12834.59 -12983.509 -12983.509 288.09377 288.09377 65381.353 65381.353 -216.51138 -216.51138 Loop time of 56.5921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.527 ns/day, 15.720 hours/ns, 17.670 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.199 | 56.199 | 56.199 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098459 | 0.098459 | 0.098459 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26479 | 0.26479 | 0.26479 | 0.0 | 0.47 Other | | 0.02954 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469050 ave 469050 max 469050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469050 Ave neighs/atom = 117.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.755075947919, Press = 1.16434060886237 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12834.59 -12834.59 -12983.509 -12983.509 288.09377 288.09377 65381.353 65381.353 -216.51138 -216.51138 22000 -12828.023 -12828.023 -12981.75 -12981.75 297.39395 297.39395 65313.75 65313.75 308.16769 308.16769 Loop time of 60.8731 on 1 procs for 1000 steps with 4000 atoms Performance: 1.419 ns/day, 16.909 hours/ns, 16.428 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.322 | 60.322 | 60.322 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09728 | 0.09728 | 0.09728 | 0.0 | 0.16 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.37813 | 0.37813 | 0.37813 | 0.0 | 0.62 Other | | 0.07516 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468326 ave 468326 max 468326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468326 Ave neighs/atom = 117.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.811107398659, Press = 1.62994239872604 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12828.023 -12828.023 -12981.75 -12981.75 297.39395 297.39395 65313.75 65313.75 308.16769 308.16769 23000 -12832.239 -12832.239 -12980.773 -12980.773 287.34896 287.34896 65435.675 65435.675 -497.50899 -497.50899 Loop time of 60.2218 on 1 procs for 1000 steps with 4000 atoms Performance: 1.435 ns/day, 16.728 hours/ns, 16.605 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.866 | 59.866 | 59.866 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078433 | 0.078433 | 0.078433 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25778 | 0.25778 | 0.25778 | 0.0 | 0.43 Other | | 0.01943 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468898 ave 468898 max 468898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468898 Ave neighs/atom = 117.225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.848220717017, Press = 1.8794053290935 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12832.239 -12832.239 -12980.773 -12980.773 287.34896 287.34896 65435.675 65435.675 -497.50899 -497.50899 24000 -12829.101 -12829.101 -12978.978 -12978.978 289.9484 289.9484 65287.756 65287.756 509.41127 509.41127 Loop time of 59.9749 on 1 procs for 1000 steps with 4000 atoms Performance: 1.441 ns/day, 16.660 hours/ns, 16.674 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.498 | 59.498 | 59.498 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098592 | 0.098592 | 0.098592 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31833 | 0.31833 | 0.31833 | 0.0 | 0.53 Other | | 0.05959 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467022 ave 467022 max 467022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467022 Ave neighs/atom = 116.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.858658170938, Press = -0.0290990884114338 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12829.101 -12829.101 -12978.978 -12978.978 289.9484 289.9484 65287.756 65287.756 509.41127 509.41127 25000 -12829.928 -12829.928 -12982.665 -12982.665 295.47852 295.47852 65372.384 65372.384 -71.84085 -71.84085 Loop time of 68.4003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.263 ns/day, 19.000 hours/ns, 14.620 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.802 | 67.802 | 67.802 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078675 | 0.078675 | 0.078675 | 0.0 | 0.12 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.46003 | 0.46003 | 0.46003 | 0.0 | 0.67 Other | | 0.05975 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469558 ave 469558 max 469558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469558 Ave neighs/atom = 117.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.882899674591, Press = 2.99935921904494 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12829.928 -12829.928 -12982.665 -12982.665 295.47852 295.47852 65372.384 65372.384 -71.84085 -71.84085 26000 -12823.489 -12823.489 -12978.526 -12978.526 299.9305 299.9305 65481.205 65481.205 -459.05496 -459.05496 Loop time of 66.7361 on 1 procs for 1000 steps with 4000 atoms Performance: 1.295 ns/day, 18.538 hours/ns, 14.984 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.236 | 66.236 | 66.236 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058758 | 0.058758 | 0.058758 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40146 | 0.40146 | 0.40146 | 0.0 | 0.60 Other | | 0.03979 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468452 ave 468452 max 468452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468452 Ave neighs/atom = 117.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900842850672, Press = -0.144861807826988 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12823.489 -12823.489 -12978.526 -12978.526 299.9305 299.9305 65481.205 65481.205 -459.05496 -459.05496 27000 -12833.951 -12833.951 -12983.23 -12983.23 288.79024 288.79024 65209.785 65209.785 756.23392 756.23392 Loop time of 66.0001 on 1 procs for 1000 steps with 4000 atoms Performance: 1.309 ns/day, 18.333 hours/ns, 15.151 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.541 | 65.541 | 65.541 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078906 | 0.078906 | 0.078906 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34017 | 0.34017 | 0.34017 | 0.0 | 0.52 Other | | 0.03982 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466172 ave 466172 max 466172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466172 Ave neighs/atom = 116.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.971792557488, Press = 1.53122927060187 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12833.951 -12833.951 -12983.23 -12983.23 288.79024 288.79024 65209.785 65209.785 756.23392 756.23392 28000 -12836.16 -12836.16 -12983.851 -12983.851 285.71913 285.71913 65483.323 65483.323 -846.46278 -846.46278 Loop time of 65.2766 on 1 procs for 1000 steps with 4000 atoms Performance: 1.324 ns/day, 18.132 hours/ns, 15.319 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.873 | 64.873 | 64.873 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1549 | 0.1549 | 0.1549 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.17921 | 0.17921 | 0.17921 | 0.0 | 0.27 Other | | 0.06977 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471168 ave 471168 max 471168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471168 Ave neighs/atom = 117.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.953247753711, Press = 2.03486187924854 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12836.16 -12836.16 -12983.851 -12983.851 285.71913 285.71913 65483.323 65483.323 -846.46278 -846.46278 29000 -12830.129 -12830.129 -12982.129 -12982.129 294.05435 294.05435 65260.688 65260.688 588.52981 588.52981 Loop time of 64.0366 on 1 procs for 1000 steps with 4000 atoms Performance: 1.349 ns/day, 17.788 hours/ns, 15.616 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.52 | 63.52 | 63.52 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098621 | 0.098621 | 0.098621 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39826 | 0.39826 | 0.39826 | 0.0 | 0.62 Other | | 0.01989 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466734 ave 466734 max 466734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466734 Ave neighs/atom = 116.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.908155287653, Press = -0.520088303118291 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12830.129 -12830.129 -12982.129 -12982.129 294.05435 294.05435 65260.688 65260.688 588.52981 588.52981 30000 -12833.963 -12833.963 -12983.318 -12983.318 288.93613 288.93613 65314.448 65314.448 188.78503 188.78503 Loop time of 65.1969 on 1 procs for 1000 steps with 4000 atoms Performance: 1.325 ns/day, 18.110 hours/ns, 15.338 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.74 | 64.74 | 64.74 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1188 | 0.1188 | 0.1188 | 0.0 | 0.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29793 | 0.29793 | 0.29793 | 0.0 | 0.46 Other | | 0.03973 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470176 ave 470176 max 470176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470176 Ave neighs/atom = 117.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.856714303058, Press = 2.0755518393411 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12833.963 -12833.963 -12983.318 -12983.318 288.93613 288.93613 65314.448 65314.448 188.78503 188.78503 31000 -12831.696 -12831.696 -12983.44 -12983.44 293.55892 293.55892 65404.93 65404.93 -321.6679 -321.6679 Loop time of 64.6979 on 1 procs for 1000 steps with 4000 atoms Performance: 1.335 ns/day, 17.972 hours/ns, 15.456 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.3 | 64.3 | 64.3 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098942 | 0.098942 | 0.098942 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23953 | 0.23953 | 0.23953 | 0.0 | 0.37 Other | | 0.05973 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469234 ave 469234 max 469234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469234 Ave neighs/atom = 117.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.865396940953, Press = 0.560903576964121 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12831.696 -12831.696 -12983.44 -12983.44 293.55892 293.55892 65404.93 65404.93 -321.6679 -321.6679 32000 -12839.495 -12839.495 -12985.055 -12985.055 281.5949 281.5949 65231.675 65231.675 541.76243 541.76243 Loop time of 62.0268 on 1 procs for 1000 steps with 4000 atoms Performance: 1.393 ns/day, 17.230 hours/ns, 16.122 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.488 | 61.488 | 61.488 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079126 | 0.079126 | 0.079126 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42009 | 0.42009 | 0.42009 | 0.0 | 0.68 Other | | 0.03993 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467474 ave 467474 max 467474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467474 Ave neighs/atom = 116.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.837360306981, Press = 1.0455186011648 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -12839.495 -12839.495 -12985.055 -12985.055 281.5949 281.5949 65231.675 65231.675 541.76243 541.76243 33000 -12830.264 -12830.264 -12981.301 -12981.301 292.19163 292.19163 65424.425 65424.425 -294.42457 -294.42457 Loop time of 63.998 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.777 hours/ns, 15.625 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.358 | 63.358 | 63.358 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099467 | 0.099467 | 0.099467 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42076 | 0.42076 | 0.42076 | 0.0 | 0.66 Other | | 0.12 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470962 ave 470962 max 470962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470962 Ave neighs/atom = 117.74 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.808778132189, Press = 1.64908209398405 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12830.264 -12830.264 -12981.301 -12981.301 292.19163 292.19163 65424.425 65424.425 -294.42457 -294.42457 34000 -12828.025 -12828.025 -12982.736 -12982.736 299.29849 299.29849 65408.164 65408.164 -229.97266 -229.97266 Loop time of 58.0708 on 1 procs for 1000 steps with 4000 atoms Performance: 1.488 ns/day, 16.131 hours/ns, 17.220 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.51 | 57.51 | 57.51 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058932 | 0.058932 | 0.058932 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40159 | 0.40159 | 0.40159 | 0.0 | 0.69 Other | | 0.1001 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467754 ave 467754 max 467754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467754 Ave neighs/atom = 116.939 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.822220854619, Press = -0.0155719046850129 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12828.025 -12828.025 -12982.736 -12982.736 299.29849 299.29849 65408.164 65408.164 -229.97266 -229.97266 35000 -12834.164 -12834.164 -12983.542 -12983.542 288.98265 288.98265 65288.587 65288.587 266.94269 266.94269 Loop time of 56.692 on 1 procs for 1000 steps with 4000 atoms Performance: 1.524 ns/day, 15.748 hours/ns, 17.639 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.234 | 56.234 | 56.234 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058923 | 0.058923 | 0.058923 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35954 | 0.35954 | 0.35954 | 0.0 | 0.63 Other | | 0.03964 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467792 ave 467792 max 467792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467792 Ave neighs/atom = 116.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.84912584142, Press = 1.67830632502813 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12834.164 -12834.164 -12983.542 -12983.542 288.98265 288.98265 65288.587 65288.587 266.94269 266.94269 36000 -12830.878 -12830.878 -12980.341 -12980.341 289.14675 289.14675 65486.754 65486.754 -772.88789 -772.88789 Loop time of 71.184 on 1 procs for 1000 steps with 4000 atoms Performance: 1.214 ns/day, 19.773 hours/ns, 14.048 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.544 | 70.544 | 70.544 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058957 | 0.058957 | 0.058957 | 0.0 | 0.08 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.5409 | 0.5409 | 0.5409 | 0.0 | 0.76 Other | | 0.0402 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469706 ave 469706 max 469706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469706 Ave neighs/atom = 117.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.831849140273, Press = 0.714027223500386 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12830.878 -12830.878 -12980.341 -12980.341 289.14675 289.14675 65486.754 65486.754 -772.88789 -772.88789 37000 -12831.9 -12831.9 -12986.062 -12986.062 298.23803 298.23803 65224.027 65224.027 773.47365 773.47365 Loop time of 78.2789 on 1 procs for 1000 steps with 4000 atoms Performance: 1.104 ns/day, 21.744 hours/ns, 12.775 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.624 | 77.624 | 77.624 | 0.0 | 99.16 Neigh | 0.03462 | 0.03462 | 0.03462 | 0.0 | 0.04 Comm | 0.099921 | 0.099921 | 0.099921 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44004 | 0.44004 | 0.44004 | 0.0 | 0.56 Other | | 0.07989 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471176 ave 471176 max 471176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471176 Ave neighs/atom = 117.794 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 292.831006100422, Press = 0.0652303870300974 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12831.9 -12831.9 -12986.062 -12986.062 298.23803 298.23803 65224.027 65224.027 773.47365 773.47365 38000 -12826.166 -12826.166 -12980.235 -12980.235 298.05751 298.05751 65478.828 65478.828 -530.10154 -530.10154 Loop time of 79.6412 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.123 hours/ns, 12.556 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.991 | 78.991 | 78.991 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10931 | 0.10931 | 0.10931 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.50099 | 0.50099 | 0.50099 | 0.0 | 0.63 Other | | 0.0399 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471410 ave 471410 max 471410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471410 Ave neighs/atom = 117.853 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.861750324169, Press = 1.98320685571402 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -12826.166 -12826.166 -12980.235 -12980.235 298.05751 298.05751 65478.828 65478.828 -530.10154 -530.10154 39000 -12833.41 -12833.41 -12982.286 -12982.286 288.0107 288.0107 65330.813 65330.813 141.883 141.883 Loop time of 74.477 on 1 procs for 1000 steps with 4000 atoms Performance: 1.160 ns/day, 20.688 hours/ns, 13.427 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.863 | 73.863 | 73.863 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059612 | 0.059612 | 0.059612 | 0.0 | 0.08 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.00 Modify | 0.49403 | 0.49403 | 0.49403 | 0.0 | 0.66 Other | | 0.06006 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466744 ave 466744 max 466744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466744 Ave neighs/atom = 116.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.907481185488, Press = 0.121679467019664 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -12833.41 -12833.41 -12982.286 -12982.286 288.0107 288.0107 65330.813 65330.813 141.883 141.883 40000 -12830.075 -12830.075 -12980.831 -12980.831 291.64855 291.64855 65334.219 65334.219 175.79992 175.79992 Loop time of 76.9209 on 1 procs for 1000 steps with 4000 atoms Performance: 1.123 ns/day, 21.367 hours/ns, 13.000 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.302 | 76.302 | 76.302 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13917 | 0.13917 | 0.13917 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3795 | 0.3795 | 0.3795 | 0.0 | 0.49 Other | | 0.1001 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469192 ave 469192 max 469192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469192 Ave neighs/atom = 117.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.94583398227, Press = 1.2376827806098 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -12830.075 -12830.075 -12980.831 -12980.831 291.64855 291.64855 65334.219 65334.219 175.79992 175.79992 41000 -12833.96 -12833.96 -12984.332 -12984.332 290.90637 290.90637 65410.026 65410.026 -363.15078 -363.15078 Loop time of 77.0928 on 1 procs for 1000 steps with 4000 atoms Performance: 1.121 ns/day, 21.415 hours/ns, 12.971 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.397 | 76.397 | 76.397 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15569 | 0.15569 | 0.15569 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47961 | 0.47961 | 0.47961 | 0.0 | 0.62 Other | | 0.06006 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468814 ave 468814 max 468814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468814 Ave neighs/atom = 117.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.938177441987, Press = 0.477351834669963 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -12833.96 -12833.96 -12984.332 -12984.332 290.90637 290.90637 65410.026 65410.026 -363.15078 -363.15078 42000 -12827.059 -12827.059 -12980.711 -12980.711 297.25028 297.25028 65284.515 65284.515 465.23275 465.23275 Loop time of 78.2252 on 1 procs for 1000 steps with 4000 atoms Performance: 1.105 ns/day, 21.729 hours/ns, 12.784 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.674 | 77.674 | 77.674 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099231 | 0.099231 | 0.099231 | 0.0 | 0.13 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.33116 | 0.33116 | 0.33116 | 0.0 | 0.42 Other | | 0.1207 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468072 ave 468072 max 468072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468072 Ave neighs/atom = 117.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.944566363258, Press = 0.722683495531817 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -12827.059 -12827.059 -12980.711 -12980.711 297.25028 297.25028 65284.515 65284.515 465.23275 465.23275 43000 -12827.416 -12827.416 -12979.171 -12979.171 293.58056 293.58056 65446.08 65446.08 -408.77373 -408.77373 Loop time of 78.4482 on 1 procs for 1000 steps with 4000 atoms Performance: 1.101 ns/day, 21.791 hours/ns, 12.747 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.841 | 77.841 | 77.841 | 0.0 | 99.23 Neigh | 0.036587 | 0.036587 | 0.036587 | 0.0 | 0.05 Comm | 0.090059 | 0.090059 | 0.090059 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36052 | 0.36052 | 0.36052 | 0.0 | 0.46 Other | | 0.12 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467752 ave 467752 max 467752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467752 Ave neighs/atom = 116.938 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 292.961069940096, Press = 1.02009696084466 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -12827.416 -12827.416 -12979.171 -12979.171 293.58056 293.58056 65446.08 65446.08 -408.77373 -408.77373 44000 -12832.479 -12832.479 -12984.961 -12984.961 294.98657 294.98657 65287.74 65287.74 327.7022 327.7022 Loop time of 77.4627 on 1 procs for 1000 steps with 4000 atoms Performance: 1.115 ns/day, 21.517 hours/ns, 12.909 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.791 | 76.791 | 76.791 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079001 | 0.079001 | 0.079001 | 0.0 | 0.10 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.51274 | 0.51274 | 0.51274 | 0.0 | 0.66 Other | | 0.07968 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466568 ave 466568 max 466568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466568 Ave neighs/atom = 116.642 Neighbor list builds = 0 Dangerous builds = 0 65358.2093023348 LAMMPS calculation completed