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 = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000433922 secs Initial system volume: 43614.2089526979 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 = 8.72488 ghost atom cutoff = 8.72488 binsize = 4.36244, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488 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) = 7.385 | 7.385 | 7.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17669.144 -17669.144 -17800 -17800 253.15 253.15 43614.209 43614.209 3204.6907 3204.6907 1000 -17528.7 -17528.7 -17659.475 -17659.475 252.99223 252.99223 43922.718 43922.718 -1680.2217 -1680.2217 Loop time of 67.8586 on 1 procs for 1000 steps with 4000 atoms Performance: 1.273 ns/day, 18.850 hours/ns, 14.737 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.084 | 67.084 | 67.084 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15257 | 0.15257 | 0.15257 | 0.0 | 0.22 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.58024 | 0.58024 | 0.58024 | 0.0 | 0.86 Other | | 0.04152 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 992000 ave 992000 max 992000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 992000 Ave neighs/atom = 248 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) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17528.7 -17528.7 -17659.475 -17659.475 252.99223 252.99223 43922.718 43922.718 -1680.2217 -1680.2217 2000 -17538.216 -17538.216 -17662.65 -17662.65 240.72591 240.72591 43849.358 43849.358 734.77194 734.77194 Loop time of 70.9779 on 1 procs for 1000 steps with 4000 atoms Performance: 1.217 ns/day, 19.716 hours/ns, 14.089 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 | 70.3 | 70.3 | 70.3 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20601 | 0.20601 | 0.20601 | 0.0 | 0.29 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.35934 | 0.35934 | 0.35934 | 0.0 | 0.51 Other | | 0.112 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8369 ave 8369 max 8369 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: 976166 ave 976166 max 976166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976166 Ave neighs/atom = 244.042 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) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17538.216 -17538.216 -17662.65 -17662.65 240.72591 240.72591 43849.358 43849.358 734.77194 734.77194 3000 -17535.387 -17535.387 -17670.432 -17670.432 261.25333 261.25333 43879.924 43879.924 -542.95522 -542.95522 Loop time of 69.4505 on 1 procs for 1000 steps with 4000 atoms Performance: 1.244 ns/day, 19.292 hours/ns, 14.399 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.79 | 68.79 | 68.79 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20497 | 0.20497 | 0.20497 | 0.0 | 0.30 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.35091 | 0.35091 | 0.35091 | 0.0 | 0.51 Other | | 0.1041 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8360 ave 8360 max 8360 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: 977956 ave 977956 max 977956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977956 Ave neighs/atom = 244.489 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) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17535.387 -17535.387 -17670.432 -17670.432 261.25333 261.25333 43879.924 43879.924 -542.95522 -542.95522 4000 -17534.611 -17534.611 -17663.849 -17663.849 250.01884 250.01884 43879.955 43879.955 -173.92194 -173.92194 Loop time of 67.4879 on 1 procs for 1000 steps with 4000 atoms Performance: 1.280 ns/day, 18.747 hours/ns, 14.817 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 | 66.833 | 66.833 | 66.833 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11494 | 0.11494 | 0.11494 | 0.0 | 0.17 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.49814 | 0.49814 | 0.49814 | 0.0 | 0.74 Other | | 0.04182 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8356 ave 8356 max 8356 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: 978168 ave 978168 max 978168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978168 Ave neighs/atom = 244.542 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) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17534.611 -17534.611 -17663.849 -17663.849 250.01884 250.01884 43879.955 43879.955 -173.92194 -173.92194 5000 -17537.972 -17537.972 -17668.497 -17668.497 252.50959 252.50959 43847.746 43847.746 644.64904 644.64904 Loop time of 62.5175 on 1 procs for 1000 steps with 4000 atoms Performance: 1.382 ns/day, 17.366 hours/ns, 15.996 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.896 | 61.896 | 61.896 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17414 | 0.17414 | 0.17414 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37002 | 0.37002 | 0.37002 | 0.0 | 0.59 Other | | 0.07717 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8321 ave 8321 max 8321 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: 977034 ave 977034 max 977034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977034 Ave neighs/atom = 244.258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.380963480148, Press = 153.428830187923 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17537.972 -17537.972 -17668.497 -17668.497 252.50959 252.50959 43847.746 43847.746 644.64904 644.64904 6000 -17533.568 -17533.568 -17663.646 -17663.646 251.64451 251.64451 43909.464 43909.464 -1537.4164 -1537.4164 Loop time of 62.7417 on 1 procs for 1000 steps with 4000 atoms Performance: 1.377 ns/day, 17.428 hours/ns, 15.938 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.291 | 62.291 | 62.291 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054738 | 0.054738 | 0.054738 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35444 | 0.35444 | 0.35444 | 0.0 | 0.56 Other | | 0.04158 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8403 ave 8403 max 8403 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: 978132 ave 978132 max 978132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978132 Ave neighs/atom = 244.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.789561603949, Press = -7.80734662584459 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17533.568 -17533.568 -17663.646 -17663.646 251.64451 251.64451 43909.464 43909.464 -1537.4164 -1537.4164 7000 -17538.648 -17538.648 -17666.864 -17666.864 248.04171 248.04171 43815.602 43815.602 1972.0393 1972.0393 Loop time of 63.9545 on 1 procs for 1000 steps with 4000 atoms Performance: 1.351 ns/day, 17.765 hours/ns, 15.636 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 | 63.294 | 63.294 | 63.294 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1943 | 0.1943 | 0.1943 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40415 | 0.40415 | 0.40415 | 0.0 | 0.63 Other | | 0.06159 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8324 ave 8324 max 8324 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: 976590 ave 976590 max 976590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976590 Ave neighs/atom = 244.148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.994356175699, Press = -2.68980466110905 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17538.648 -17538.648 -17666.864 -17666.864 248.04171 248.04171 43815.602 43815.602 1972.0393 1972.0393 8000 -17535.253 -17535.253 -17667.387 -17667.387 255.62299 255.62299 43918.282 43918.282 -1958.5947 -1958.5947 Loop time of 63.5059 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.641 hours/ns, 15.747 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.823 | 62.823 | 62.823 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22518 | 0.22518 | 0.22518 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43509 | 0.43509 | 0.43509 | 0.0 | 0.69 Other | | 0.02224 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8418 ave 8418 max 8418 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: 978560 ave 978560 max 978560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978560 Ave neighs/atom = 244.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.99958047383, Press = 8.26152811634346 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17535.253 -17535.253 -17667.387 -17667.387 255.62299 255.62299 43918.282 43918.282 -1958.5947 -1958.5947 9000 -17536.169 -17536.169 -17666.709 -17666.709 252.53842 252.53842 43858.442 43858.442 392.71116 392.71116 Loop time of 61.8407 on 1 procs for 1000 steps with 4000 atoms Performance: 1.397 ns/day, 17.178 hours/ns, 16.171 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.222 | 61.222 | 61.222 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12448 | 0.12448 | 0.12448 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45216 | 0.45216 | 0.45216 | 0.0 | 0.73 Other | | 0.04196 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8336 ave 8336 max 8336 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: 976440 ave 976440 max 976440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976440 Ave neighs/atom = 244.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.298605220353, Press = -3.60977602518556 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17536.169 -17536.169 -17666.709 -17666.709 252.53842 252.53842 43858.442 43858.442 392.71116 392.71116 10000 -17535.908 -17535.908 -17666.32 -17666.32 252.29015 252.29015 43867.516 43867.516 -7.9973394 -7.9973394 Loop time of 60.497 on 1 procs for 1000 steps with 4000 atoms Performance: 1.428 ns/day, 16.805 hours/ns, 16.530 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.964 | 59.964 | 59.964 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16917 | 0.16917 | 0.16917 | 0.0 | 0.28 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.33501 | 0.33501 | 0.33501 | 0.0 | 0.55 Other | | 0.02833 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8337 ave 8337 max 8337 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: 977908 ave 977908 max 977908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977908 Ave neighs/atom = 244.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.35800230754, Press = 2.10580085364602 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17535.908 -17535.908 -17666.32 -17666.32 252.29015 252.29015 43867.516 43867.516 -7.9973394 -7.9973394 11000 -17539.744 -17539.744 -17667.726 -17667.726 247.59011 247.59011 43863.237 43863.237 120.53922 120.53922 Loop time of 61.1106 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.975 hours/ns, 16.364 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 | 60.593 | 60.593 | 60.593 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1348 | 0.1348 | 0.1348 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32152 | 0.32152 | 0.32152 | 0.0 | 0.53 Other | | 0.06172 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8402 ave 8402 max 8402 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: 977700 ave 977700 max 977700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977700 Ave neighs/atom = 244.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.033849926249, Press = -0.781342328855776 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17539.744 -17539.744 -17667.726 -17667.726 247.59011 247.59011 43863.237 43863.237 120.53922 120.53922 12000 -17534.746 -17534.746 -17665.539 -17665.539 253.02616 253.02616 43875.243 43875.243 -182.53146 -182.53146 Loop time of 60.5703 on 1 procs for 1000 steps with 4000 atoms Performance: 1.426 ns/day, 16.825 hours/ns, 16.510 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.839 | 59.839 | 59.839 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22461 | 0.22461 | 0.22461 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44513 | 0.44513 | 0.44513 | 0.0 | 0.73 Other | | 0.06199 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8333 ave 8333 max 8333 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: 977946 ave 977946 max 977946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977946 Ave neighs/atom = 244.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.906172020853, Press = 1.7877964171928 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17534.746 -17534.746 -17665.539 -17665.539 253.02616 253.02616 43875.243 43875.243 -182.53146 -182.53146 13000 -17533.067 -17533.067 -17667.539 -17667.539 260.14429 260.14429 43875.641 43875.641 -84.873538 -84.873538 Loop time of 60.2979 on 1 procs for 1000 steps with 4000 atoms Performance: 1.433 ns/day, 16.749 hours/ns, 16.584 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.817 | 59.817 | 59.817 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074135 | 0.074135 | 0.074135 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36465 | 0.36465 | 0.36465 | 0.0 | 0.60 Other | | 0.04166 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8374 ave 8374 max 8374 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: 977852 ave 977852 max 977852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977852 Ave neighs/atom = 244.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.803858328486, Press = -2.01686766804949 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17533.067 -17533.067 -17667.539 -17667.539 260.14429 260.14429 43875.641 43875.641 -84.873538 -84.873538 14000 -17531.287 -17531.287 -17661.768 -17661.768 252.42555 252.42555 43853.803 43853.803 978.14659 978.14659 Loop time of 61.3514 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.042 hours/ns, 16.300 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.692 | 60.692 | 60.692 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17458 | 0.17458 | 0.17458 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40297 | 0.40297 | 0.40297 | 0.0 | 0.66 Other | | 0.08197 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8297 ave 8297 max 8297 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: 977998 ave 977998 max 977998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977998 Ave neighs/atom = 244.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.93321661278, Press = 1.79095493693436 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17531.287 -17531.287 -17661.768 -17661.768 252.42555 252.42555 43853.803 43853.803 978.14659 978.14659 15000 -17536.275 -17536.275 -17666.781 -17666.781 252.47267 252.47267 43906.898 43906.898 -1434.137 -1434.137 Loop time of 56.0724 on 1 procs for 1000 steps with 4000 atoms Performance: 1.541 ns/day, 15.576 hours/ns, 17.834 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 | 55.518 | 55.518 | 55.518 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074115 | 0.074115 | 0.074115 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44858 | 0.44858 | 0.44858 | 0.0 | 0.80 Other | | 0.03169 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8383 ave 8383 max 8383 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: 977728 ave 977728 max 977728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977728 Ave neighs/atom = 244.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.048170543664, Press = -2.15768775844502 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17536.275 -17536.275 -17666.781 -17666.781 252.47267 252.47267 43906.898 43906.898 -1434.137 -1434.137 16000 -17534.693 -17534.693 -17666.839 -17666.839 255.64406 255.64406 43817.105 43817.105 2186.7545 2186.7545 Loop time of 66.7625 on 1 procs for 1000 steps with 4000 atoms Performance: 1.294 ns/day, 18.545 hours/ns, 14.978 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.081 | 66.081 | 66.081 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17494 | 0.17494 | 0.17494 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44462 | 0.44462 | 0.44462 | 0.0 | 0.67 Other | | 0.06167 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8331 ave 8331 max 8331 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: 977352 ave 977352 max 977352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977352 Ave neighs/atom = 244.338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.044707130779, Press = 1.47850912068898 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17534.693 -17534.693 -17666.839 -17666.839 255.64406 255.64406 43817.105 43817.105 2186.7545 2186.7545 17000 -17537.422 -17537.422 -17669.11 -17669.11 254.75843 254.75843 43928.019 43928.019 -2376.3424 -2376.3424 Loop time of 64.3302 on 1 procs for 1000 steps with 4000 atoms Performance: 1.343 ns/day, 17.869 hours/ns, 15.545 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 | 63.729 | 63.729 | 63.729 62.936 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1352 | 0.1352 | 0.1352 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38549 | 0.38549 | 0.38549 | 0.0 | 0.61 Other | | 0.06181 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8382 ave 8382 max 8382 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: 975048 ave 975048 max 975048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975048 Ave neighs/atom = 243.762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.957474906254, Press = -3.24185672867992 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17492.335 -17492.335 -17644.364 -17644.364 294.11149 294.11149 43926.004 43926.004 -417.44676 -417.44676 18000 -17495.128 -17495.128 -17648.034 -17648.034 295.80771 295.80771 43932.401 43932.401 -896.87866 -896.87866 Loop time of 60.7731 on 1 procs for 1000 steps with 4000 atoms Performance: 1.422 ns/day, 16.881 hours/ns, 16.455 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.162 | 60.162 | 60.162 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11455 | 0.11455 | 0.11455 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47479 | 0.47479 | 0.47479 | 0.0 | 0.78 Other | | 0.02159 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8369 ave 8369 max 8369 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: 975254 ave 975254 max 975254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975254 Ave neighs/atom = 243.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.934336875804, Press = -2.53207135443877 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17495.128 -17495.128 -17648.034 -17648.034 295.80771 295.80771 43932.401 43932.401 -896.87866 -896.87866 19000 -17490.271 -17490.271 -17641.915 -17641.915 293.36461 293.36461 43936.933 43936.933 -755.15504 -755.15504 Loop time of 61.1547 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.987 hours/ns, 16.352 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.474 | 60.474 | 60.474 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19431 | 0.19431 | 0.19431 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42259 | 0.42259 | 0.42259 | 0.0 | 0.69 Other | | 0.06418 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8353 ave 8353 max 8353 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: 975204 ave 975204 max 975204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975204 Ave neighs/atom = 243.801 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.980441910567, Press = -2.30648925638903 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17490.271 -17490.271 -17641.915 -17641.915 293.36461 293.36461 43936.933 43936.933 -755.15504 -755.15504 20000 -17493.563 -17493.563 -17647.018 -17647.018 296.86954 296.86954 43949.305 43949.305 -1357.6417 -1357.6417 Loop time of 61.859 on 1 procs for 1000 steps with 4000 atoms Performance: 1.397 ns/day, 17.183 hours/ns, 16.166 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.307 | 61.307 | 61.307 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18505 | 0.18505 | 0.18505 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32474 | 0.32474 | 0.32474 | 0.0 | 0.52 Other | | 0.04248 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8421 ave 8421 max 8421 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: 974518 ave 974518 max 974518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974518 Ave neighs/atom = 243.63 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.036572099263, Press = -2.17696779185419 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17493.563 -17493.563 -17647.018 -17647.018 296.86954 296.86954 43949.305 43949.305 -1357.6417 -1357.6417 21000 -17488.887 -17488.887 -17643.783 -17643.783 299.65689 299.65689 43992.908 43992.908 -2838.6679 -2838.6679 Loop time of 60.4506 on 1 procs for 1000 steps with 4000 atoms Performance: 1.429 ns/day, 16.792 hours/ns, 16.542 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 | 59.861 | 59.861 | 59.861 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15609 | 0.15609 | 0.15609 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39111 | 0.39111 | 0.39111 | 0.0 | 0.65 Other | | 0.04184 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8308 ave 8308 max 8308 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: 974932 ave 974932 max 974932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974932 Ave neighs/atom = 243.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.15402881229, Press = -2.29658951109722 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17488.887 -17488.887 -17643.783 -17643.783 299.65689 299.65689 43992.908 43992.908 -2838.6679 -2838.6679 22000 -17491.636 -17491.636 -17644.706 -17644.706 296.12335 296.12335 43983.702 43983.702 -2652.9748 -2652.9748 Loop time of 59.981 on 1 procs for 1000 steps with 4000 atoms Performance: 1.440 ns/day, 16.661 hours/ns, 16.672 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.288 | 59.288 | 59.288 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18622 | 0.18622 | 0.18622 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4253 | 0.4253 | 0.4253 | 0.0 | 0.71 Other | | 0.08125 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8371 ave 8371 max 8371 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: 973838 ave 973838 max 973838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973838 Ave neighs/atom = 243.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.130411932373, Press = -0.791027522008245 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17491.636 -17491.636 -17644.706 -17644.706 296.12335 296.12335 43983.702 43983.702 -2652.9748 -2652.9748 23000 -17493.633 -17493.633 -17646.361 -17646.361 295.46334 295.46334 43954.335 43954.335 -1539.7128 -1539.7128 Loop time of 62.518 on 1 procs for 1000 steps with 4000 atoms Performance: 1.382 ns/day, 17.366 hours/ns, 15.995 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.801 | 61.801 | 61.801 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23521 | 0.23521 | 0.23521 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41939 | 0.41939 | 0.41939 | 0.0 | 0.67 Other | | 0.06203 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8370 ave 8370 max 8370 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: 973920 ave 973920 max 973920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973920 Ave neighs/atom = 243.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.219213862342, Press = -1.10237135336402 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17493.633 -17493.633 -17646.361 -17646.361 295.46334 295.46334 43954.335 43954.335 -1539.7128 -1539.7128 24000 -17492.385 -17492.385 -17644.973 -17644.973 295.19182 295.19182 43939.249 43939.249 -931.33609 -931.33609 Loop time of 57.8008 on 1 procs for 1000 steps with 4000 atoms Performance: 1.495 ns/day, 16.056 hours/ns, 17.301 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 | 57.1 | 57.1 | 57.1 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15442 | 0.15442 | 0.15442 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52472 | 0.52472 | 0.52472 | 0.0 | 0.91 Other | | 0.02147 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8346 ave 8346 max 8346 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: 974900 ave 974900 max 974900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974900 Ave neighs/atom = 243.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.262511083275, Press = -1.11065019492973 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17492.385 -17492.385 -17644.973 -17644.973 295.19182 295.19182 43939.249 43939.249 -931.33609 -931.33609 25000 -17491.6 -17491.6 -17645.851 -17645.851 298.40941 298.40941 43946.715 43946.715 -1315.0347 -1315.0347 Loop time of 58.055 on 1 procs for 1000 steps with 4000 atoms Performance: 1.488 ns/day, 16.126 hours/ns, 17.225 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 | 57.477 | 57.477 | 57.477 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074334 | 0.074334 | 0.074334 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46239 | 0.46239 | 0.46239 | 0.0 | 0.80 Other | | 0.04165 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8343 ave 8343 max 8343 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: 975118 ave 975118 max 975118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975118 Ave neighs/atom = 243.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.374197745503, Press = -1.57277216341029 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17491.6 -17491.6 -17645.851 -17645.851 298.40941 298.40941 43946.715 43946.715 -1315.0347 -1315.0347 26000 -17493.811 -17493.811 -17645.509 -17645.509 293.47045 293.47045 43955.436 43955.436 -1690.0088 -1690.0088 Loop time of 58.3437 on 1 procs for 1000 steps with 4000 atoms Performance: 1.481 ns/day, 16.207 hours/ns, 17.140 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.638 | 57.638 | 57.638 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13418 | 0.13418 | 0.13418 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52944 | 0.52944 | 0.52944 | 0.0 | 0.91 Other | | 0.04171 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8335 ave 8335 max 8335 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: 974962 ave 974962 max 974962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974962 Ave neighs/atom = 243.74 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.389226069578, Press = -1.14996527241667 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17493.811 -17493.811 -17645.509 -17645.509 293.47045 293.47045 43955.436 43955.4 -582.90306 27000 -17517.77 -17517.77 -17655.599 -17655.599 266.63932 266.63932 43898.645 43898.645 -383.79295 -383.79295 Loop time of 57.9897 on 1 procs for 1000 steps with 4000 atoms Performance: 1.490 ns/day, 16.108 hours/ns, 17.244 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.561 | 57.561 | 57.561 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093895 | 0.093895 | 0.093895 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29374 | 0.29374 | 0.29374 | 0.0 | 0.51 Other | | 0.04141 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8357 ave 8357 max 8357 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: 975566 ave 975566 max 975566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975566 Ave neighs/atom = 243.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.18250042446, Press = -0.414776694781823 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17517.77 -17517.77 -17655.599 -17655.599 266.63932 266.63932 43898.645 43898.645 -383.79295 -383.79295 28000 -17512.343 -17512.343 -17656.421 -17656.421 278.72857 278.72857 43868.164 43868.164 948.1076 948.1076 Loop time of 55.4183 on 1 procs for 1000 steps with 4000 atoms Performance: 1.559 ns/day, 15.394 hours/ns, 18.045 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 | 54.961 | 54.961 | 54.961 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089604 | 0.089604 | 0.089604 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34645 | 0.34645 | 0.34645 | 0.0 | 0.63 Other | | 0.0217 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8330 ave 8330 max 8330 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: 976438 ave 976438 max 976438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976438 Ave neighs/atom = 244.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199801273692, Press = -0.614007402986555 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17512.343 -17512.343 -17656.421 -17656.421 278.72857 278.72857 43868.164 43868.164 948.1076 948.1076 29000 -17516.03 -17516.03 -17659.104 -17659.104 276.78664 276.78664 43828.879 43828.879 2330.9898 2330.9898 Loop time of 52.5193 on 1 procs for 1000 steps with 4000 atoms Performance: 1.645 ns/day, 14.589 hours/ns, 19.041 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.039 | 52.039 | 52.039 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11415 | 0.11415 | 0.11415 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3045 | 0.3045 | 0.3045 | 0.0 | 0.58 Other | | 0.06176 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8357 ave 8357 max 8357 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: 976784 ave 976784 max 976784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976784 Ave neighs/atom = 244.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.185267894098, Press = 2.12995106649946 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17516.03 -17516.03 -17659.104 -17659.104 276.78664 276.78664 43828.879 43828.879 2330.9898 2330.9898 30000 -17519.243 -17519.243 -17659.079 -17659.079 270.52286 270.52286 43886.335 43886.335 0.57044123 0.57044123 Loop time of 53.7984 on 1 procs for 1000 steps with 4000 atoms Performance: 1.606 ns/day, 14.944 hours/ns, 18.588 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.205 | 53.205 | 53.205 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11473 | 0.11473 | 0.11473 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39738 | 0.39738 | 0.39738 | 0.0 | 0.74 Other | | 0.08163 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8340 ave 8340 max 8340 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: 978044 ave 978044 max 978044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978044 Ave neighs/atom = 244.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192697989342, Press = 2.76992259371816 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17519.243 -17519.243 -17659.079 -17659.079 270.52286 270.52286 43886.335 43886.335 0.57044123 0.57044123 31000 -17514.256 -17514.256 -17656.145 -17656.145 274.49359 274.49359 43916.367 43916.367 -916.38351 -916.38351 Loop time of 51.0469 on 1 procs for 1000 steps with 4000 atoms Performance: 1.693 ns/day, 14.180 hours/ns, 19.590 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.387 | 50.387 | 50.387 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17419 | 0.17419 | 0.17419 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42371 | 0.42371 | 0.42371 | 0.0 | 0.83 Other | | 0.06153 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8357 ave 8357 max 8357 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: 976892 ave 976892 max 976892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976892 Ave neighs/atom = 244.223 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.120237667659, Press = 0.994989849092302 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17514.256 -17514.256 -17656.145 -17656.145 274.49359 274.49359 43916.367 43916.367 -916.38351 -916.38351 32000 -17516.518 -17516.518 -17655.838 -17655.838 269.52296 269.52296 43897.771 43897.771 -300.54292 -300.54292 Loop time of 48.4147 on 1 procs for 1000 steps with 4000 atoms Performance: 1.785 ns/day, 13.449 hours/ns, 20.655 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.916 | 47.916 | 47.916 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13464 | 0.13464 | 0.13464 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26282 | 0.26282 | 0.26282 | 0.0 | 0.54 Other | | 0.101 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8357 ave 8357 max 8357 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: 976010 ave 976010 max 976010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976010 Ave neighs/atom = 244.002 Neighbor list builds = 0 Dangerous builds = 0 43891.8278049239 LAMMPS calculation completed