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 = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (40.5 40.5 40.5) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000440121 secs Initial system volume: 66430.0977231449 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 = 10 10 10 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13309.144 -13309.144 -13440 -13440 253.15 253.15 66430.098 66430.098 2103.9965 2103.9965 1000 -13164.542 -13164.542 -13297.622 -13297.622 257.45107 257.45107 67231.223 67231.223 528.80469 528.80469 Loop time of 45.5476 on 1 procs for 1000 steps with 4000 atoms Performance: 1.897 ns/day, 12.652 hours/ns, 21.955 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.803 | 44.803 | 44.803 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25391 | 0.25391 | 0.25391 | 0.0 | 0.56 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.40871 | 0.40871 | 0.40871 | 0.0 | 0.90 Other | | 0.08173 | | | 0.18 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13164.542 -13164.542 -13297.622 -13297.622 257.45107 257.45107 67231.223 67231.223 528.80469 528.80469 2000 -13177.582 -13177.582 -13305.575 -13305.575 247.61109 247.61109 67253.578 67253.578 -223.11045 -223.11045 Loop time of 44.6706 on 1 procs for 1000 steps with 4000 atoms Performance: 1.934 ns/day, 12.408 hours/ns, 22.386 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.994 | 43.994 | 43.994 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094761 | 0.094761 | 0.094761 | 0.0 | 0.21 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.48998 | 0.48998 | 0.48998 | 0.0 | 1.10 Other | | 0.09209 | | | 0.21 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: 671230 ave 671230 max 671230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671230 Ave neighs/atom = 167.808 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13113.31 -13113.31 -13270.162 -13270.162 303.44051 303.44051 67401.756 67401.756 445.87452 445.87452 3000 -13101.352 -13101.352 -13269.479 -13269.479 325.25256 325.25256 67427.768 67427.768 332.98181 332.98181 Loop time of 45.0471 on 1 procs for 1000 steps with 4000 atoms Performance: 1.918 ns/day, 12.513 hours/ns, 22.199 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.543 | 44.543 | 44.543 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10366 | 0.10366 | 0.10366 | 0.0 | 0.23 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.33826 | 0.33826 | 0.33826 | 0.0 | 0.75 Other | | 0.06224 | | | 0.14 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: 665852 ave 665852 max 665852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665852 Ave neighs/atom = 166.463 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13101.352 -13101.352 -13269.479 -13269.479 325.25256 325.25256 67427.768 67427.768 332.98181 332.98181 4000 -13111.9 -13111.9 -13269.391 -13269.391 304.67666 304.67666 67468.583 67468.583 -210.12169 -210.12169 Loop time of 45.1217 on 1 procs for 1000 steps with 4000 atoms Performance: 1.915 ns/day, 12.534 hours/ns, 22.162 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.215 | 44.215 | 44.215 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17415 | 0.17415 | 0.17415 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.69063 | 0.69063 | 0.69063 | 0.0 | 1.53 Other | | 0.04215 | | | 0.09 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: 665750 ave 665750 max 665750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665750 Ave neighs/atom = 166.438 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13111.9 -13111.9 -13269.391 -13269.391 304.67666 304.67666 67468.583 67468.583 -210.12169 -210.12169 5000 -13102.619 -13102.619 -13266.775 -13266.775 317.57132 317.57132 67463.211 67463.211 97.078074 97.078074 Loop time of 41.9698 on 1 procs for 1000 steps with 4000 atoms Performance: 2.059 ns/day, 11.658 hours/ns, 23.827 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.103 | 41.103 | 41.103 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.175 | 0.175 | 0.175 | 0.0 | 0.42 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.64962 | 0.64962 | 0.64962 | 0.0 | 1.55 Other | | 0.0425 | | | 0.10 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: 664750 ave 664750 max 664750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664750 Ave neighs/atom = 166.188 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 318.302678016318, Press = 165.450461580312 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13102.619 -13102.619 -13266.775 -13266.775 317.57132 317.57132 67463.211 67463.211 97.078074 97.078074 6000 -13111.901 -13111.901 -13271.333 -13271.333 308.43113 308.43113 67385.447 67385.447 601.44816 601.44816 Loop time of 41.0572 on 1 procs for 1000 steps with 4000 atoms Performance: 2.104 ns/day, 11.405 hours/ns, 24.356 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 | 40.323 | 40.323 | 40.323 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17491 | 0.17491 | 0.17491 | 0.0 | 0.43 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.51677 | 0.51677 | 0.51677 | 0.0 | 1.26 Other | | 0.04236 | | | 0.10 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: 664554 ave 664554 max 664554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664554 Ave neighs/atom = 166.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.085020654126, Press = -6.95173587590303 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13111.901 -13111.901 -13271.333 -13271.333 308.43113 308.43113 67385.447 67385.447 601.44816 601.44816 7000 -13104.308 -13104.308 -13264.303 -13264.303 309.52285 309.52285 67600.004 67600.004 -1329.2089 -1329.2089 Loop time of 39.8451 on 1 procs for 1000 steps with 4000 atoms Performance: 2.168 ns/day, 11.068 hours/ns, 25.097 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.283 | 39.283 | 39.283 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13897 | 0.13897 | 0.13897 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40012 | 0.40012 | 0.40012 | 0.0 | 1.00 Other | | 0.02265 | | | 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: 666194 ave 666194 max 666194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 666194 Ave neighs/atom = 166.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.408799308571, Press = -0.285212233485619 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13104.308 -13104.308 -13264.303 -13264.303 309.52285 309.52285 67600.004 67600.004 -1329.2089 -1329.2089 8000 -13107.511 -13107.511 -13268 -13268 310.47795 310.47795 67372.819 67372.819 901.33939 901.33939 Loop time of 38.3613 on 1 procs for 1000 steps with 4000 atoms Performance: 2.252 ns/day, 10.656 hours/ns, 26.068 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.737 | 37.737 | 37.737 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13412 | 0.13412 | 0.13412 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.40791 | 0.40791 | 0.40791 | 0.0 | 1.06 Other | | 0.08234 | | | 0.21 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: 662324 ave 662324 max 662324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662324 Ave neighs/atom = 165.581 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.291777990517, Press = 14.1110549838233 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13107.511 -13107.511 -13268 -13268 310.47795 310.47795 67372.819 67372.819 901.33939 901.33939 9000 -13104.883 -13104.883 -13268.036 -13268.036 315.62968 315.62968 67479.987 67479.987 -188.53061 -188.53061 Loop time of 38.0598 on 1 procs for 1000 steps with 4000 atoms Performance: 2.270 ns/day, 10.572 hours/ns, 26.274 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 | 37.417 | 37.417 | 37.417 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094732 | 0.094732 | 0.094732 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.50481 | 0.50481 | 0.50481 | 0.0 | 1.33 Other | | 0.04284 | | | 0.11 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: 666050 ave 666050 max 666050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 666050 Ave neighs/atom = 166.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.705437100705, Press = -5.11589330644406 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13104.883 -13104.883 -13268.036 -13268.036 315.62968 315.62968 67479.987 67479.987 -188.53061 -188.53061 10000 -13104.247 -13104.247 -13266.04 -13266.04 312.99928 312.99928 67499.675 67499.675 -238.63364 -238.63364 Loop time of 37.7248 on 1 procs for 1000 steps with 4000 atoms Performance: 2.290 ns/day, 10.479 hours/ns, 26.508 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 | 37.154 | 37.154 | 37.154 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13417 | 0.13417 | 0.13417 | 0.0 | 0.36 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.4138 | 0.4138 | 0.4138 | 0.0 | 1.10 Other | | 0.0225 | | | 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: 664590 ave 664590 max 664590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664590 Ave neighs/atom = 166.148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.550578237822, Press = 5.18219044429648 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13104.247 -13104.247 -13266.04 -13266.04 312.99928 312.99928 67499.675 67499.675 -238.63364 -238.63364 11000 -13107.983 -13107.983 -13269.929 -13269.929 313.29618 313.29618 67424.842 67424.842 343.64898 343.64898 Loop time of 37.8338 on 1 procs for 1000 steps with 4000 atoms Performance: 2.284 ns/day, 10.509 hours/ns, 26.431 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 | 37.072 | 37.072 | 37.072 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095426 | 0.095426 | 0.095426 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.62425 | 0.62425 | 0.62425 | 0.0 | 1.65 Other | | 0.04254 | | | 0.11 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: 663482 ave 663482 max 663482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663482 Ave neighs/atom = 165.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.480976046218, Press = 1.62619048144274 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13107.983 -13107.983 -13269.929 -13269.929 313.29618 313.29618 67424.842 67424.842 343.64898 343.64898 12000 -13109.241 -13109.241 -13271.673 -13271.673 314.23609 314.23609 67542.35 67542.35 -1006.2794 -1006.2794 Loop time of 35.2688 on 1 procs for 1000 steps with 4000 atoms Performance: 2.450 ns/day, 9.797 hours/ns, 28.354 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.598 | 34.598 | 34.598 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13427 | 0.13427 | 0.13427 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47431 | 0.47431 | 0.47431 | 0.0 | 1.34 Other | | 0.06255 | | | 0.18 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: 665438 ave 665438 max 665438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665438 Ave neighs/atom = 166.359 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.447121961208, Press = -1.37611068890079 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13109.241 -13109.241 -13271.673 -13271.673 314.23609 314.23609 67542.35 67542.35 -1006.2794 -1006.2794 13000 -13106.798 -13106.798 -13269.008 -13269.008 313.80656 313.80656 67406.61 67406.61 532.16509 532.16509 Loop time of 32.8282 on 1 procs for 1000 steps with 4000 atoms Performance: 2.632 ns/day, 9.119 hours/ns, 30.462 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.348 | 32.348 | 32.348 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16396 | 0.16396 | 0.16396 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.294 | 0.294 | 0.294 | 0.0 | 0.90 Other | | 0.02216 | | | 0.07 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: 663476 ave 663476 max 663476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663476 Ave neighs/atom = 165.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.403127274955, Press = 8.08258112491246 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13106.798 -13106.798 -13269.008 -13269.008 313.80656 313.80656 67406.61 67406.61 532.16509 532.16509 14000 -13106.626 -13106.626 -13270.209 -13270.209 316.46365 316.46365 67366.88 67366.88 1024.8862 1024.8862 Loop time of 33.384 on 1 procs for 1000 steps with 4000 atoms Performance: 2.588 ns/day, 9.273 hours/ns, 29.954 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.833 | 32.833 | 32.833 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13444 | 0.13444 | 0.13444 | 0.0 | 0.40 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.35427 | 0.35427 | 0.35427 | 0.0 | 1.06 Other | | 0.06234 | | | 0.19 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: 665638 ave 665638 max 665638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665638 Ave neighs/atom = 166.41 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.29411927563, Press = -1.57938033375017 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13123.732 -13123.732 -13279.284 -13279.284 300.92556 300.92556 67354.711 67354.711 541.2755 541.2755 15000 -13130.389 -13130.389 -13277.976 -13277.976 285.51713 285.51713 67336.774 67336.774 586.01458 586.01458 Loop time of 33.2888 on 1 procs for 1000 steps with 4000 atoms Performance: 2.595 ns/day, 9.247 hours/ns, 30.040 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.668 | 32.668 | 32.668 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11418 | 0.11418 | 0.11418 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48419 | 0.48419 | 0.48419 | 0.0 | 1.45 Other | | 0.02205 | | | 0.07 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: 667344 ave 667344 max 667344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667344 Ave neighs/atom = 166.836 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.94049074731, Press = -1.46903504199181 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13130.389 -13130.389 -13277.976 -13277.976 285.51713 285.51713 67336.774 67336.774 586.01458 586.01458 16000 -13130.358 -13130.358 -13280.382 -13280.382 290.23116 290.23116 67414.336 67414.336 -360.74143 -360.74143 Loop time of 30.0393 on 1 procs for 1000 steps with 4000 atoms Performance: 2.876 ns/day, 8.344 hours/ns, 33.290 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.629 | 29.629 | 29.629 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074352 | 0.074352 | 0.074352 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29425 | 0.29425 | 0.29425 | 0.0 | 0.98 Other | | 0.04184 | | | 0.14 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: 667392 ave 667392 max 667392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667392 Ave neighs/atom = 166.848 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.956372090338, Press = -3.3921730311164 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13130.358 -13130.358 -13280.382 -13280.382 290.23116 290.23116 67414.336 67414.336 -360.74143 -360.74143 17000 -13128.358 -13128.358 -13279.41 -13279.41 292.21952 292.21952 67530.014 67530.014 -1503.0682 -1503.0682 Loop time of 35.7079 on 1 procs for 1000 steps with 4000 atoms Performance: 2.420 ns/day, 9.919 hours/ns, 28.005 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.067 | 35.067 | 35.067 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17416 | 0.17416 | 0.17416 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38458 | 0.38458 | 0.38458 | 0.0 | 1.08 Other | | 0.082 | | | 0.23 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: 666640 ave 666640 max 666640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 666640 Ave neighs/atom = 166.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.799143892712, Press = 0.614818158909121 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13128.358 -13128.358 -13279.41 -13279.41 292.21952 292.21952 67530.014 67530.014 -1503.0682 -1503.0682 18000 -13131.379 -13131.379 -13282.602 -13282.602 292.55013 292.55013 67380.02 67380.02 -90.811723 -90.811723 Loop time of 41.5792 on 1 procs for 1000 steps with 4000 atoms Performance: 2.078 ns/day, 11.550 hours/ns, 24.051 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.915 | 40.915 | 40.915 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10399 | 0.10399 | 0.10399 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4989 | 0.4989 | 0.4989 | 0.0 | 1.20 Other | | 0.06169 | | | 0.15 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: 664614 ave 664614 max 664614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664614 Ave neighs/atom = 166.154 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.760354370709, Press = 0.801119818397215 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13131.379 -13131.379 -13282.602 -13282.602 292.55013 292.55013 67380.02 67380.02 -90.811723 -90.811723 19000 -13123.426 -13123.426 -13276.333 -13276.333 295.80997 295.80997 67379.398 67379.398 313.5247 313.5247 Loop time of 42.5734 on 1 procs for 1000 steps with 4000 atoms Performance: 2.029 ns/day, 11.826 hours/ns, 23.489 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 | 41.742 | 41.742 | 41.742 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19384 | 0.19384 | 0.19384 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53411 | 0.53411 | 0.53411 | 0.0 | 1.25 Other | | 0.1039 | | | 0.24 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: 667520 ave 667520 max 667520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667520 Ave neighs/atom = 166.88 Neighbor list builds = 0 Dangerous builds = 0: Temp = 273.369609338092, Press = 1.99799116454437 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13150.767 -13150.767 -13290.367 -13290.367 270.06575 270.06575 67253.642 67253.642 769.72817 769.72817 20000 -13150.604 -13150.604 -13288.624 -13288.624 267.00806 267.00806 67270.602 67270.602 641.35651 641.35651 Loop time of 42.4672 on 1 procs for 1000 steps with 4000 atoms Performance: 2.035 ns/day, 11.796 hours/ns, 23.548 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 | 41.736 | 41.736 | 41.736 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19386 | 0.19386 | 0.19386 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51502 | 0.51502 | 0.51502 | 0.0 | 1.21 Other | | 0.02194 | | | 0.05 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: 670090 ave 670090 max 670090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670090 Ave neighs/atom = 167.523 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.363561025961, Press = 1.15228960685593 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13150.604 -13150.604 -13288.624 -13288.624 267.00806 267.00806 67270.602 67270.602 641.35651 641.35651 21000 -13153.658 -13153.658 -13294.124 -13294.124 271.74112 271.74112 67224.694 67224.694 868.08407 868.08407 Loop time of 41.5413 on 1 procs for 1000 steps with 4000 atoms Performance: 2.080 ns/day, 11.539 hours/ns, 24.072 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.748 | 40.748 | 40.748 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15377 | 0.15377 | 0.15377 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.59696 | 0.59696 | 0.59696 | 0.0 | 1.44 Other | | 0.04216 | | | 0.10 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: 669608 ave 669608 max 669608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669608 Ave neighs/atom = 167.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.344071298037, Press = 1.21197220571268 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13153.658 -13153.658 -13294.124 -13294.124 271.74112 271.74112 67224.694 67224.694 868.08407 868.08407 22000 -13147.943 -13147.943 -13291.373 -13291.373 277.47459 277.47459 67269.664 67269.664 538.37032 538.37032 Loop time of 41.5919 on 1 procs for 1000 steps with 4000 atoms Performance: 2.077 ns/day, 11.553 hours/ns, 24.043 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 | 40.943 | 40.943 | 40.943 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19337 | 0.19337 | 0.19337 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43295 | 0.43295 | 0.43295 | 0.0 | 1.04 Other | | 0.02207 | | | 0.05 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: 670840 ave 670840 max 670840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670840 Ave neighs/atom = 167.71 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.376950157328, Press = 0.912427882889033 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13147.943 -13147.943 -13291.373 -13291.373 277.47459 277.47459 67269.664 67269.664 538.37032 538.37032 23000 -13153.17 -13153.17 -13291.627 -13291.627 267.85442 267.85442 67268.142 67268.142 548.8407 548.8407 Loop time of 40.0082 on 1 procs for 1000 steps with 4000 atoms Performance: 2.160 ns/day, 11.113 hours/ns, 24.995 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 | 39.401 | 39.401 | 39.401 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13108 | 0.13108 | 0.13108 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43362 | 0.43362 | 0.43362 | 0.0 | 1.08 Other | | 0.04205 | | | 0.11 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: 669978 ave 669978 max 669978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669978 Ave neighs/atom = 167.494 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.433319236042, Press = 1.92824510093006 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13153.17 -13153.17 -13291.627 -13291.627 267.85442 267.85442 67268.142 67268.142 548.8407 548.8407 24000 -13145.764 -13145.764 -13291.034 -13291.034 281.03447 281.03447 67304.415 67304.415 249.81378 249.81378 Loop time of 40.4435 on 1 procs for 1000 steps with 4000 atoms Performance: 2.136 ns/day, 11.234 hours/ns, 24.726 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 | 39.895 | 39.895 | 39.895 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093384 | 0.093384 | 0.093384 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38262 | 0.38262 | 0.38262 | 0.0 | 0.95 Other | | 0.07198 | | | 0.18 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: 670250 ave 670250 max 670250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670250 Ave neighs/atom = 167.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.484388760238, Press = 2.69908438582687 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13145.764 -13145.764 -13291.034 -13291.034 281.03447 281.03447 67304.415 67304.415 249.81378 249.81378 25000 -13151.867 -13151.867 -13293.625 -13293.625 274.24167 274.24167 67269.848 67269.848 360.95083 360.95083 Loop time of 40.7045 on 1 procs for 1000 steps with 4000 atoms Performance: 2.123 ns/day, 11.307 hours/ns, 24.567 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 | 39.965 | 39.965 | 39.965 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09332 | 0.09332 | 0.09332 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.58389 | 0.58389 | 0.58389 | 0.0 | 1.43 Other | | 0.06188 | | | 0.15 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: 669418 ave 669418 max 669418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669418 Ave neighs/atom = 167.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.531610606313, Press = 1.74803302242643 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13151.867 -13151.867 -13293.625 -13293.625 274.24167 274.24167 67269.848 67269.848 360.95083 360.95083 26000 -13152.515 -13152.515 -13295.066 -13295.066 275.77488 275.77488 67297.647 67297.647 30.676047 30.676047 Loop time of 40.5898 on 1 procs for 1000 steps with 4000 atoms Performance: 2.129 ns/day, 11.275 hours/ns, 24.637 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.887 | 39.887 | 39.887 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11481 | 0.11481 | 0.11481 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.5664 | 0.5664 | 0.5664 | 0.0 | 1.40 Other | | 0.02187 | | | 0.05 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: 669830 ave 669830 max 669830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669830 Ave neighs/atom = 167.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.546165946505, Press = 0.837571808963586 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13152.515 -13152.515 -13295.066 -13295.066 275.77488 275.77488 67297.647 67297.647 30.676047 30.676047 27000 -13150.541 -13150.541 -13290.558 -13290.558 270.87174 270.87174 67329.121 67329.121 -123.3304 -123.3304 Loop time of 39.1432 on 1 procs for 1000 steps with 4000 atoms Performance: 2.207 ns/day, 10.873 hours/ns, 25.547 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.614 | 38.614 | 38.614 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13333 | 0.13333 | 0.13333 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31235 | 0.31235 | 0.31235 | 0.0 | 0.80 Other | | 0.08318 | | | 0.21 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: 670140 ave 670140 max 670140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670140 Ave neighs/atom = 167.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.468487235756, Press = 0.941901402933556 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13150.541 -13150.541 -13290.558 -13290.558 270.87174 270.87174 67329.121 67329.121 -123.3304 -123.3304 28000 -13151.79 -13151.79 -13295.646 -13295.646 278.29948 278.29948 67302.216 67302.216 -80.039232 -80.039232 Loop time of 39.1024 on 1 procs for 1000 steps with 4000 atoms Performance: 2.210 ns/day, 10.862 hours/ns, 25.574 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.456 | 38.456 | 38.456 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14955 | 0.14955 | 0.14955 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41509 | 0.41509 | 0.41509 | 0.0 | 1.06 Other | | 0.08174 | | | 0.21 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: 668718 ave 668718 max 668718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668718 Ave neighs/atom = 167.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.468168630889, Press = 0.882832508168935 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13151.79 -13151.79 -13295.646 -13295.646 278.29948 278.29948 67302.216 67302.216 -80.039232 -80.039232 29000 -13151.387 -13151.387 -13292.527 -13292.527 273.04535 273.04535 67248.589 67248.589 594.98649 594.98649 Loop time of 37.1988 on 1 procs for 1000 steps with 4000 atoms Performance: 2.323 ns/day, 10.333 hours/ns, 26.883 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.758 | 36.758 | 36.758 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09394 | 0.09394 | 0.09394 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32467 | 0.32467 | 0.32467 | 0.0 | 0.87 Other | | 0.02225 | | | 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: 669760 ave 669760 max 669760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669760 Ave neighs/atom = 167.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.503976392781, Press = 0.807301971430851 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13151.387 -13151.387 -13292.527 -13292.527 273.04535 273.04535 67248.589 67248.589 594.98649 594.98649 30000 -13148.781 -13148.781 -13289.628 -13289.628 272.47933 272.47933 67226.399 67226.399 1124.848 1124.848 Loop time of 36.2065 on 1 procs for 1000 steps with 4000 atoms Performance: 2.386 ns/day, 10.057 hours/ns, 27.619 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.738 | 35.738 | 35.738 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09341 | 0.09341 | 0.09341 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33353 | 0.33353 | 0.33353 | 0.0 | 0.92 Other | | 0.04187 | | | 0.12 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: 670164 ave 670164 max 670164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670164 Ave neighs/atom = 167.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.537983660018, Press = 0.753536947968527 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13148.781 -13148.781 -13289.628 -13289.628 272.47933 272.47933 67226.399 67226.399 1124.848 1124.848 31000 -13154.801 -13154.801 -13294.518 -13294.518 270.29157 270.29157 67203.994 67203.994 1054.8171 1054.8171 Loop time of 35.4943 on 1 procs for 1000 steps with 4000 atoms Performance: 2.434 ns/day, 9.860 hours/ns, 28.174 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 | 34.827 | 34.827 | 34.827 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1931 | 0.1931 | 0.1931 | 0.0 | 0.54 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41284 | 0.41284 | 0.41284 | 0.0 | 1.16 Other | | 0.06178 | | | 0.17 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: 670028 ave 670028 max 670028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670028 Ave neighs/atom = 167.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.488828757933, Press = 0.760250350264419 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13154.801 -13154.801 -13294.518 -13294.518 270.29157 270.29157 67203.994 67203.994 1054.8171 1054.8171 32000 -13149.328 -13149.328 -13291.164 -13291.164 274.39034 274.39034 67223.085 67223.085 1055.2849 1055.2849 Loop time of 33.138 on 1 procs for 1000 steps with 4000 atoms Performance: 2.607 ns/day, 9.205 hours/ns, 30.177 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.597 | 32.597 | 32.597 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093507 | 0.093507 | 0.093507 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38513 | 0.38513 | 0.38513 | 0.0 | 1.16 Other | | 0.06193 | | | 0.19 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: 670964 ave 670964 max 670964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670964 Ave neighs/atom = 167.741 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.437485782156, Press = 0.874807279095015 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13149.328 -13149.328 -13291.164 -13291.164 274.39034 274.39034 67223.085 67223.085 1055.2849 1055.2849 33000 -13154.305 -13154.305 -13295.376 -13295.376 272.91162 272.91162 67267.406 67267.406 351.31675 351.31675 Loop time of 34.1026 on 1 procs for 1000 steps with 4000 atoms Performance: 2.534 ns/day, 9.473 hours/ns, 29.323 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 | 33.533 | 33.533 | 33.533 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093825 | 0.093825 | 0.093825 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39391 | 0.39391 | 0.39391 | 0.0 | 1.16 Other | | 0.08222 | | | 0.24 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: 670290 ave 670290 max 670290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670290 Ave neighs/atom = 167.572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.375304401925, Press = 0.447007937034265 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13154.305 -13154.305 -13295.376 -13295.376 272.91162 272.91162 67267.406 67267.406 351.31675 351.31675 34000 -13149.84 -13149.84 -13292.783 -13292.783 276.53323 276.53323 67294.986 67294.986 163.73216 163.73216 Loop time of 38.313 on 1 procs for 1000 steps with 4000 atoms Performance: 2.255 ns/day, 10.642 hours/ns, 26.101 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 | 37.604 | 37.604 | 37.604 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19399 | 0.19399 | 0.19399 | 0.0 | 0.51 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47311 | 0.47311 | 0.47311 | 0.0 | 1.23 Other | | 0.04209 | | | 0.11 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: 670918 ave 670918 max 670918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670918 Ave neighs/atom = 167.73 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.363977335885, Press = 0.0509292643242937 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13149.84 -13149.84 -13292.783 -13292.783 276.53323 276.53323 67294.986 67294.986 163.73216 163.73216 35000 -13152.524 -13152.524 -13292.663 -13292.663 271.10912 271.10912 67277.269 67277.269 310.97416 310.97416 Loop time of 39.6994 on 1 procs for 1000 steps with 4000 atoms Performance: 2.176 ns/day, 11.028 hours/ns, 25.189 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.896 | 38.896 | 38.896 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18444 | 0.18444 | 0.18444 | 0.0 | 0.46 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.59679 | 0.59679 | 0.59679 | 0.0 | 1.50 Other | | 0.0221 | | | 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: 669508 ave 669508 max 669508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669508 Ave neighs/atom = 167.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.380649612731, Press = -0.0894854311857697 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13152.524 -13152.524 -13292.663 -13292.663 271.10912 271.10912 67277.269 67277.269 310.97416 310.97416 36000 -13143.938 -13143.938 -13288.835 -13288.835 280.31168 280.31168 67336.879 67336.879 -10.981523 -10.981523 Loop time of 36.4381 on 1 procs for 1000 steps with 4000 atoms Performance: 2.371 ns/day, 10.122 hours/ns, 27.444 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.797 | 35.797 | 35.797 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15402 | 0.15402 | 0.15402 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40467 | 0.40467 | 0.40467 | 0.0 | 1.11 Other | | 0.08205 | | | 0.23 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: 670218 ave 670218 max 670218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670218 Ave neighs/atom = 167.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.401721377109, Press = 0.19902513869021 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13143.938 -13143.938 -13288.835 -13288.835 280.31168 280.31168 67336.879 67336.879 -10.981523 -10.981523 37000 -13150.859 -13150.859 -13291.892 -13291.892 272.83751 272.83751 67257.842 67257.842 629.07536 629.07536 Loop time of 33.9847 on 1 procs for 1000 steps with 4000 atoms Performance: 2.542 ns/day, 9.440 hours/ns, 29.425 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 | 33.444 | 33.444 | 33.444 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20422 | 0.20422 | 0.20422 | 0.0 | 0.60 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31455 | 0.31455 | 0.31455 | 0.0 | 0.93 Other | | 0.02228 | | | 0.07 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: 668288 ave 668288 max 668288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668288 Ave neighs/atom = 167.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.391199674557, Press = 0.627923638956626 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13150.859 -13150.859 -13291.892 -13291.892 272.83751 272.83751 67257.842 67257.842 629.07536 629.07536 38000 -13151.474 -13151.474 -13293.057 -13293.057 273.903 273.903 67237.036 67237.036 801.07412 801.07412 Loop time of 32.8993 on 1 procs for 1000 steps with 4000 atoms Performance: 2.626 ns/day, 9.139 hours/ns, 30.396 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 | 32.421 | 32.421 | 32.421 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094757 | 0.094757 | 0.094757 | 0.0 | 0.29 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.33475 | 0.33475 | 0.33475 | 0.0 | 1.02 Other | | 0.04838 | | | 0.15 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: 669648 ave 669648 max 669648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669648 Ave neighs/atom = 167.412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.408248572795, Press = 0.49660074992438 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13151.474 -13151.474 -13293.057 -13293.057 273.903 273.903 67237.036 67237.036 801.07412 801.07412 39000 -13150.401 -13150.401 -13293.053 -13293.053 275.97066 275.97066 67206.454 67206.454 1198.1423 1198.1423 Loop time of 36.6263 on 1 procs for 1000 steps with 4000 atoms Performance: 2.359 ns/day, 10.174 hours/ns, 27.303 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.988 | 35.988 | 35.988 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14765 | 0.14765 | 0.14765 | 0.0 | 0.40 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.44857 | 0.44857 | 0.44857 | 0.0 | 1.22 Other | | 0.04222 | | | 0.12 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: 670218 ave 670218 max 670218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670218 Ave neighs/atom = 167.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.402621152719, Press = 0.86765768106897 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13150.401 -13150.401 -13293.053 -13293.053 275.97066 275.97066 67206.454 67206.454 1198.1423 1198.1423 40000 -13150.993 -13150.993 -13291.641 -13291.641 272.09343 272.09343 67217.174 67217.174 1043.3202 1043.3202 Loop time of 39.0329 on 1 procs for 1000 steps with 4000 atoms Performance: 2.214 ns/day, 10.842 hours/ns, 25.619 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 | 38.343 | 38.343 | 38.343 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15453 | 0.15453 | 0.15453 | 0.0 | 0.40 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.43321 | 0.43321 | 0.43321 | 0.0 | 1.11 Other | | 0.1026 | | | 0.26 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: 670596 ave 670596 max 670596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670596 Ave neighs/atom = 167.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.401736726421, Press = 0.822567353063735 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13150.993 -13150.993 -13291.641 -13291.641 272.09343 272.09343 67217.174 67217.174 1043.3202 1043.3202 41000 -13148.917 -13148.917 -13292.012 -13292.012 276.82838 276.82838 67289.718 67289.718 294.78541 294.78541 Loop time of 39.741 on 1 procs for 1000 steps with 4000 atoms Performance: 2.174 ns/day, 11.039 hours/ns, 25.163 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.138 | 39.138 | 39.138 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094961 | 0.094961 | 0.094961 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.42516 | 0.42516 | 0.42516 | 0.0 | 1.07 Other | | 0.08278 | | | 0.21 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: 670578 ave 670578 max 670578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670578 Ave neighs/atom = 167.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.381474702977, Press = 0.768221895327268 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13148.917 -13148.917 -13292.012 -13292.012 276.82838 276.82838 67289.718 67289.718 294.78541 294.78541 42000 -13150.894 -13150.894 -13289.888 -13289.888 268.89369 268.89369 67319.349 67319.349 12.777946 12.777946 Loop time of 39.6846 on 1 procs for 1000 steps with 4000 atoms Performance: 2.177 ns/day, 11.024 hours/ns, 25.199 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 | 39.024 | 39.024 | 39.024 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15513 | 0.15513 | 0.15513 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40343 | 0.40343 | 0.40343 | 0.0 | 1.02 Other | | 0.1025 | | | 0.26 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: 669474 ave 669474 max 669474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669474 Ave neighs/atom = 167.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.389417972101, Press = 0.437330254106217 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13150.894 -13150.894 -13289.888 -13289.888 268.89369 268.89369 67319.349 67319.349 12.777946 12.777946 43000 -13156.138 -13156.138 -13293.143 -13293.143 265.04554 265.04554 67310.597 67310.597 -114.88804 -114.88804 Loop time of 39.6395 on 1 procs for 1000 steps with 4000 atoms Performance: 2.180 ns/day, 11.011 hours/ns, 25.227 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 | 38.817 | 38.817 | 38.817 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16485 | 0.16485 | 0.16485 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.5147 | 0.5147 | 0.5147 | 0.0 | 1.30 Other | | 0.1429 | | | 0.36 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: 668888 ave 668888 max 668888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668888 Ave neighs/atom = 167.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.325688121736, Press = 0.619574293413257 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13156.138 -13156.138 -13293.143 -13293.143 265.04554 265.04554 67310.597 67310.597 -114.88804 -114.88804 44000 -13150.662 -13150.662 -13288.803 -13288.803 267.24328 267.24328 67322.686 67322.686 10.479437 10.479437 Loop time of 39.8743 on 1 procs for 1000 steps with 4000 atoms Performance: 2.167 ns/day, 11.076 hours/ns, 25.079 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.232 | 39.232 | 39.232 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18522 | 0.18522 | 0.18522 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39417 | 0.39417 | 0.39417 | 0.0 | 0.99 Other | | 0.06251 | | | 0.16 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: 669394 ave 669394 max 669394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669394 Ave neighs/atom = 167.349 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.33112829362, Press = 0.895603769528742 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13150.662 -13150.662 -13288.803 -13288.803 267.24328 267.24328 67322.686 67322.686 10.479437 10.479437 45000 -13149.371 -13149.371 -13292.104 -13292.104 276.12647 276.12647 67338.679 67338.679 -236.67715 -236.67715 Loop time of 38.5423 on 1 procs for 1000 steps with 4000 atoms Performance: 2.242 ns/day, 10.706 hours/ns, 25.945 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 | 37.903 | 37.903 | 37.903 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1742 | 0.1742 | 0.1742 | 0.0 | 0.45 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39396 | 0.39396 | 0.39396 | 0.0 | 1.02 Other | | 0.07156 | | | 0.19 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: 668742 ave 668742 max 668742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668742 Ave neighs/atom = 167.185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.333753996809, Press = 1.47155582930935 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13149.371 -13149.371 -13292.104 -13292.104 276.12647 276.12647 67338.679 67338.679 -236.67715 -236.67715 46000 -13152.266 -13152.266 -13294.586 -13294.586 275.32905 275.32905 67321.113 67321.113 -229.28386 -229.28386 Loop time of 36.7772 on 1 procs for 1000 steps with 4000 atoms Performance: 2.349 ns/day, 10.216 hours/ns, 27.191 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.097 | 36.097 | 36.097 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13512 | 0.13512 | 0.13512 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46181 | 0.46181 | 0.46181 | 0.0 | 1.26 Other | | 0.08271 | | | 0.22 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: 668746 ave 668746 max 668746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668746 Ave neighs/atom = 167.186 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.377522102018, Press = 0.900716709064478 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13152.266 -13152.266 -13294.586 -13294.586 275.32905 275.32905 67321.113 67321.113 -229.28386 -229.28386 47000 -13147.783 -13147.783 -13286.702 -13286.702 268.74766 268.74766 67336.838 67336.838 10.30149 10.30149 Loop time of 33.5726 on 1 procs for 1000 steps with 4000 atoms Performance: 2.574 ns/day, 9.326 hours/ns, 29.786 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.982 | 32.982 | 32.982 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11481 | 0.11481 | 0.11481 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37307 | 0.37307 | 0.37307 | 0.0 | 1.11 Other | | 0.1027 | | | 0.31 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: 669586 ave 669586 max 669586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669586 Ave neighs/atom = 167.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.37444185226, Press = 0.862118691723379 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13147.783 -13147.783 -13286.702 -13286.702 268.74766 268.74766 67336.838 67336.838 10.30149 10.30149 48000 -13148.114 -13148.114 -13291.447 -13291.447 277.28733 277.28733 67352.836 67352.836 -335.85839 -335.85839 Loop time of 35.0836 on 1 procs for 1000 steps with 4000 atoms Performance: 2.463 ns/day, 9.745 hours/ns, 28.503 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 | 34.524 | 34.524 | 34.524 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074373 | 0.074373 | 0.074373 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38283 | 0.38283 | 0.38283 | 0.0 | 1.09 Other | | 0.1025 | | | 0.29 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: 668296 ave 668296 max 668296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668296 Ave neighs/atom = 167.074 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.387115420321, Press = 0.557414820496673 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13148.114 -13148.114 -13291.447 -13291.447 277.28733 277.28733 67352.836 67352.836 -335.85839 -335.85839 49000 -13148.436 -13148.436 -13290.902 -13290.902 275.60925 275.60925 67308.626 67308.626 115.06426 115.06426 Loop time of 33.5961 on 1 procs for 1000 steps with 4000 atoms Performance: 2.572 ns/day, 9.332 hours/ns, 29.765 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.955 | 32.955 | 32.955 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095154 | 0.095154 | 0.095154 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.47352 | 0.47352 | 0.47352 | 0.0 | 1.41 Other | | 0.07261 | | | 0.22 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: 668752 ave 668752 max 668752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668752 Ave neighs/atom = 167.188 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.386897427396, Press = 0.424950932053763 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13148.436 -13148.436 -13290.902 -13290.902 275.60925 275.60925 67308.626 67308.626 115.06426 115.06426 50000 -13148.168 -13148.168 -13290.026 -13290.026 274.43544 274.43544 67298.675 67298.675 300.62168 300.62168 Loop time of 32.5734 on 1 procs for 1000 steps with 4000 atoms Performance: 2.652 ns/day, 9.048 hours/ns, 30.700 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.183 | 32.183 | 32.183 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1144 | 0.1144 | 0.1144 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23332 | 0.23332 | 0.23332 | 0.0 | 0.72 Other | | 0.04233 | | | 0.13 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: 669660 ave 669660 max 669660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669660 Ave neighs/atom = 167.415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.411236842478, Press = 0.372027764095164 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13148.168 -13148.168 -13290.026 -13290.026 274.43544 274.43544 67298.675 67298.675 300.62168 300.62168 51000 -13155.687 -13155.687 -13294.609 -13294.609 268.75526 268.75526 67252.597 67252.597 504.34007 504.34007 Loop time of 32.9515 on 1 procs for 1000 steps with 4000 atoms Performance: 2.622 ns/day, 9.153 hours/ns, 30.348 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.502 | 32.502 | 32.502 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094815 | 0.094815 | 0.094815 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33248 | 0.33248 | 0.33248 | 0.0 | 1.01 Other | | 0.02229 | | | 0.07 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: 669208 ave 669208 max 669208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669208 Ave neighs/atom = 167.302 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.376575135623, Press = 1.16539614119462 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13155.687 -13155.687 -13294.609 -13294.609 268.75526 268.75526 67252.597 67252.597 504.34007 504.34007 52000 -13152.621 -13152.621 -13292.529 -13292.529 270.66095 270.66095 67288.235 67288.235 171.89854 171.89854 Loop time of 31.3147 on 1 procs for 1000 steps with 4000 atoms Performance: 2.759 ns/day, 8.699 hours/ns, 31.934 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.864 | 30.864 | 30.864 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055158 | 0.055158 | 0.055158 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33298 | 0.33298 | 0.33298 | 0.0 | 1.06 Other | | 0.06269 | | | 0.20 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: 670220 ave 670220 max 670220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670220 Ave neighs/atom = 167.555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.367168090183, Press = 0.975404025511094 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13152.621 -13152.621 -13292.529 -13292.529 270.66095 270.66095 67288.235 67288.235 171.89854 171.89854 53000 -13147.485 -13147.485 -13291.537 -13291.537 278.67905 278.67905 67309.351 67309.351 73.593498 73.593498 Loop time of 28.785 on 1 procs for 1000 steps with 4000 atoms Performance: 3.002 ns/day, 7.996 hours/ns, 34.740 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.356 | 28.356 | 28.356 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07424 | 0.07424 | 0.07424 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.31241 | 0.31241 | 0.31241 | 0.0 | 1.09 Other | | 0.04278 | | | 0.15 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: 669798 ave 669798 max 669798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669798 Ave neighs/atom = 167.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.37010186065, Press = 0.560775855367089 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13147.485 -13147.485 -13291.537 -13291.537 278.67905 278.67905 67309.351 67309.351 73.593498 73.593498 54000 -13152.336 -13152.336 -13292.01 -13292.01 270.2089 270.2089 67319.934 67319.934 -132.39129 -132.39129 Loop time of 31.014 on 1 procs for 1000 steps with 4000 atoms Performance: 2.786 ns/day, 8.615 hours/ns, 32.243 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.532 | 30.532 | 30.532 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095508 | 0.095508 | 0.095508 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36421 | 0.36421 | 0.36421 | 0.0 | 1.17 Other | | 0.02261 | | | 0.07 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: 669374 ave 669374 max 669374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669374 Ave neighs/atom = 167.344 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.400690380716, Press = 0.357665333765841 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13152.336 -13152.336 -13292.01 -13292.01 270.2089 270.2089 67319.934 67319.934 -132.39129 -132.39129 55000 -13145.843 -13145.843 -13289.998 -13289.998 278.87863 278.87863 67341.812 67341.812 -238.68017 -238.68017 Loop time of 29.8241 on 1 procs for 1000 steps with 4000 atoms Performance: 2.897 ns/day, 8.284 hours/ns, 33.530 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.326 | 29.326 | 29.326 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11458 | 0.11458 | 0.11458 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34154 | 0.34154 | 0.34154 | 0.0 | 1.15 Other | | 0.0423 | | | 0.14 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: 669952 ave 669952 max 669952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669952 Ave neighs/atom = 167.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.420415903954, Press = 0.169201514915443 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13145.843 -13145.843 -13289.998 -13289.998 278.87863 278.87863 67341.812 67341.812 -238.68017 -238.68017 56000 -13149.897 -13149.897 -13289.716 -13289.716 270.48965 270.48965 67283.299 67283.299 396.01282 396.01282 Loop time of 28.8924 on 1 procs for 1000 steps with 4000 atoms Performance: 2.990 ns/day, 8.026 hours/ns, 34.611 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.523 | 28.523 | 28.523 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074183 | 0.074183 | 0.074183 | 0.0 | 0.26 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.27259 | 0.27259 | 0.27259 | 0.0 | 0.94 Other | | 0.02233 | | | 0.08 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: 668568 ave 668568 max 668568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668568 Ave neighs/atom = 167.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.406726080704, Press = 0.1711102709079 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13149.897 -13149.897 -13289.716 -13289.716 270.48965 270.48965 67283.299 67283.299 396.01282 396.01282 57000 -13155.892 -13155.892 -13295.865 -13295.865 270.78631 270.78631 67217.221 67217.221 774.2241 774.2241 Loop time of 30.1797 on 1 procs for 1000 steps with 4000 atoms Performance: 2.863 ns/day, 8.383 hours/ns, 33.135 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.649 | 29.649 | 29.649 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13498 | 0.13498 | 0.13498 | 0.0 | 0.45 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.37347 | 0.37347 | 0.37347 | 0.0 | 1.24 Other | | 0.02251 | | | 0.07 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: 669190 ave 669190 max 669190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669190 Ave neighs/atom = 167.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.381537452073, Press = 0.344075949912538 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13155.892 -13155.892 -13295.865 -13295.865 270.78631 270.78631 67217.221 67217.221 774.2241 774.2241 58000 -13148.448 -13148.448 -13292.882 -13292.882 279.41817 279.41817 67227.754 67227.754 1029.1415 1029.1415 Loop time of 26.3417 on 1 procs for 1000 steps with 4000 atoms Performance: 3.280 ns/day, 7.317 hours/ns, 37.963 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.671 | 25.671 | 25.671 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13491 | 0.13491 | 0.13491 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49282 | 0.49282 | 0.49282 | 0.0 | 1.87 Other | | 0.04253 | | | 0.16 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: 671118 ave 671118 max 671118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671118 Ave neighs/atom = 167.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.362123403022, Press = 0.692972467728646 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13148.448 -13148.448 -13292.882 -13292.882 279.41817 279.41817 67227.754 67227.754 1029.1415 1029.1415 59000 -13153.289 -13153.289 -13291.668 -13291.668 267.7028 267.7028 67243.715 67243.715 841.42935 841.42935 Loop time of 30.85 on 1 procs for 1000 steps with 4000 atoms Performance: 2.801 ns/day, 8.569 hours/ns, 32.415 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.42 | 30.42 | 30.42 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094724 | 0.094724 | 0.094724 | 0.0 | 0.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31263 | 0.31263 | 0.31263 | 0.0 | 1.01 Other | | 0.02231 | | | 0.07 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: 670636 ave 670636 max 670636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670636 Ave neighs/atom = 167.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.369580557987, Press = 0.64529159387542 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13153.289 -13153.289 -13291.668 -13291.668 267.7028 267.7028 67243.715 67243.715 841.42935 841.42935 60000 -13155.605 -13155.605 -13293.943 -13293.943 267.6246 267.6246 67263.832 67263.832 457.48304 457.48304 Loop time of 28.8639 on 1 procs for 1000 steps with 4000 atoms Performance: 2.993 ns/day, 8.018 hours/ns, 34.645 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.434 | 28.434 | 28.434 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074722 | 0.074722 | 0.074722 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33302 | 0.33302 | 0.33302 | 0.0 | 1.15 Other | | 0.02214 | | | 0.08 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: 670110 ave 670110 max 670110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670110 Ave neighs/atom = 167.528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.365103434069, Press = 0.306114558434169 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13155.605 -13155.605 -13293.943 -13293.943 267.6246 267.6246 67263.832 67263.832 457.48304 457.48304 61000 -13149.337 -13149.337 -13292.53 -13292.53 277.01802 277.01802 67255.691 67255.691 631.08626 631.08626 Loop time of 30.6629 on 1 procs for 1000 steps with 4000 atoms Performance: 2.818 ns/day, 8.517 hours/ns, 32.613 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.053 | 30.053 | 30.053 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1146 | 0.1146 | 0.1146 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43306 | 0.43306 | 0.43306 | 0.0 | 1.41 Other | | 0.0623 | | | 0.20 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: 670152 ave 670152 max 670152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670152 Ave neighs/atom = 167.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.323546982915, Press = 0.238139289055444 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13149.337 -13149.337 -13292.53 -13292.53 277.01802 277.01802 67255.691 67255.691 631.08626 631.08626 62000 -13153.202 -13153.202 -13294.17 -13294.17 272.71262 272.71262 67288.075 67288.075 175.67043 175.67043 Loop time of 28.6446 on 1 procs for 1000 steps with 4000 atoms Performance: 3.016 ns/day, 7.957 hours/ns, 34.911 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.104 | 28.104 | 28.104 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17473 | 0.17473 | 0.17473 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.32312 | 0.32312 | 0.32312 | 0.0 | 1.13 Other | | 0.04242 | | | 0.15 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: 670200 ave 670200 max 670200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670200 Ave neighs/atom = 167.55 Neighbor list builds = 0 Dangerous builds = 0 67314.2750708715 LAMMPS calculation completed