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 = 4.94936 4.94936 4.94936 Created orthogonal box = (0 0 0) to (49.4936 49.4936 49.4936) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000353098 secs Initial system volume: 121240.009595424 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 = 9.82562 ghost atom cutoff = 9.82562 binsize = 4.91281, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.82562 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7928.4597 -7928.4597 -8079.9922 -8079.9922 293.15 293.15 121240.01 121240.01 1335.8935 1335.8935 1000 -7742.683 -7742.683 -7904.7857 -7904.7857 313.59859 313.59859 125276.73 125276.73 506.75346 506.75346 Loop time of 24.4438 on 1 procs for 1000 steps with 4000 atoms Performance: 3.535 ns/day, 6.790 hours/ns, 40.910 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.903 | 23.903 | 23.903 | 0.0 | 97.79 Neigh | 0.10526 | 0.10526 | 0.10526 | 0.0 | 0.43 Comm | 0.11436 | 0.11436 | 0.11436 | 0.0 | 0.47 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.30119 | 0.30119 | 0.30119 | 0.0 | 1.23 Other | | 0.02034 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6266 ave 6266 max 6266 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: 535608 ave 535608 max 535608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535608 Ave neighs/atom = 133.902 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7742.683 -7742.683 -7904.7857 -7904.7857 313.59859 313.59859 125276.73 125276.73 506.75346 506.75346 2000 -7756.1294 -7756.1294 -7911.9801 -7911.9801 301.50379 301.50379 125216.6 125216.6 83.496274 83.496274 Loop time of 23.1274 on 1 procs for 1000 steps with 4000 atoms Performance: 3.736 ns/day, 6.424 hours/ns, 43.239 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.523 | 22.523 | 22.523 | 0.0 | 97.39 Neigh | 0.14649 | 0.14649 | 0.14649 | 0.0 | 0.63 Comm | 0.13515 | 0.13515 | 0.13515 | 0.0 | 0.58 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.26209 | 0.26209 | 0.26209 | 0.0 | 1.13 Other | | 0.0602 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6216 ave 6216 max 6216 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: 535812 ave 535812 max 535812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535812 Ave neighs/atom = 133.953 Neighbor list bds = 4 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7779.6232 -7779.6232 -7924.5462 -7924.5462 280.36331 280.36331 124883.97 124883.97 184.14627 184.14627 3000 -7782.0418 -7782.0418 -7921.7398 -7921.7398 270.2552 270.2552 125042.1 125042.1 -130.16496 -130.16496 Loop time of 20.5204 on 1 procs for 1000 steps with 4000 atoms Performance: 4.210 ns/day, 5.700 hours/ns, 48.732 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.17 | 20.17 | 20.17 | 0.0 | 98.29 Neigh | 0.066257 | 0.066257 | 0.066257 | 0.0 | 0.32 Comm | 0.1047 | 0.1047 | 0.1047 | 0.0 | 0.51 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.15868 | 0.15868 | 0.15868 | 0.0 | 0.77 Other | | 0.02028 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6246 ave 6246 max 6246 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: 537156 ave 537156 max 537156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537156 Ave neighs/atom = 134.289 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7782.0418 -7782.0418 -7921.7398 -7921.7398 270.2552 270.2552 125042.1 125042.1 -130.16496 -130.16496 4000 -7786.732 -7786.732 -7926.4609 -7926.4609 270.31509 270.31509 124921.12 124921.12 -95.683867 -95.683867 Loop time of 21.8818 on 1 procs for 1000 steps with 4000 atoms Performance: 3.948 ns/day, 6.078 hours/ns, 45.700 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.448 | 21.448 | 21.448 | 0.0 | 98.02 Neigh | 0.048028 | 0.048028 | 0.048028 | 0.0 | 0.22 Comm | 0.12496 | 0.12496 | 0.12496 | 0.0 | 0.57 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.22052 | 0.22052 | 0.22052 | 0.0 | 1.01 Other | | 0.04042 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6242 ave 6242 max 6242 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: 537372 ave 537372 max 537372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537372 Ave neighs/atom = 134.343 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7786.732 -7786.732 -7926.4609 -7926.4609 270.31509 270.31509 124921.12 124921.12 -95.683867 -95.683867 5000 -7791.0407 -7791.0407 -7930.1832 -7930.1832 269.18062 269.18062 124832.27 124832.27 -65.526845 -65.526845 Loop time of 18.727 on 1 procs for 1000 steps with 4000 atoms Performance: 4.614 ns/day, 5.202 hours/ns, 53.399 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads ads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.863 | 19.863 | 19.863 | 0.0 | 97.89 Neigh | 0.11252 | 0.11252 | 0.11252 | 0.0 | 0.55 Comm | 0.04433 | 0.04433 | 0.04433 | 0.0 | 0.22 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.25097 | 0.25097 | 0.25097 | 0.0 | 1.24 Other | | 0.02031 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6186 ave 6186 max 6186 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: 536458 ave 536458 max 536458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536458 Ave neighs/atom = 134.114 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 289.256158540916, Press = 52.457988603739 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7768.764 -7768.764 -7917.6633 -7917.6633 288.05589 288.05589 125150.61 125150.61 -134.72369 -134.72369 6000 -7758.8901 -7758.8901 -7912.9374 -7912.9374 298.01485 298.01485 125455.28 125455.28 -766.39754 -766.39754 Loop time of 20.4869 on 1 procs for 1000 steps with 4000 atoms Performance: 4.217 ns/day, 5.691 hours/ns, 48.812 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.95 | 19.95 | 19.95 | 0.0 | 97.38 Neigh | 0.1069 | 0.1069 | 0.1069 | 0.0 | 0.52 Comm | 0.064621 | 0.064621 | 0.064621 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32518 | 0.32518 | 0.32518 | 0.0 | 1.59 Other | | 0.0402 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6272 ave 6272 max 6272 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: 535280 ave 535280 max 535280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535280 Ave neighs/atom = 133.82 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 292.283876803826, Press = -16.7123219062881 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7758.8901 -7758.8901 -7912.9374 -7912.9374 298.01485 298.01485 125455.28 125455.28 -766.39754 -766.39754 7000 -7763.311 -7763.311 -7916.369 -7916.369 296.10114 296.10114 125306.38 125306.38 -568.98486 -568.98486 Loop time of 19.5346 on 1 procs for 1000 steps with 4000 atoms Performance: 4.423 ns/day, 5.426 hours/ns, 51.191 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.036 | 19.036 | 19.036 | 0.0 | 97.45 Neigh | 0.099819 | 0.099819 | 0.099819 | 0.0 | 0.51 Comm | 0.079167 | 0.079167 | 0.079167 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29929 | 0.29929 | 0.29929 | 0.0 | 1.53 Other | | 0.02027 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6224 ave 6224 max 6224 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: 534908 ave 534908 max 534908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534908 Ave neighs/atom = 133.727 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 312.854812973971, Press = 7.74106625404188 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7742.2118 -7742.2118 -7905.6379 -7905.6379 316.15878 316.15878 125596.87 125596.87 -635.47931 -635.47931 8000 -7747.2858 -7747.2858 -7908.4334 -7908.4334 311.75079 311.75079 125241.08 125241.08 333.54817 333.54817 Loop time of 23.5959 on 1 procs for 1000 steps with 4000 atoms Performance: 3.662 ns/day, 6.554 hours/ns, 42.380 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.06 | 23.06 | 23.06 | 0.0 | 97.73 Neigh | 0.14233 | 0.14233 | 0.14233 | 0.0 | 0.60 Comm | 0.10519 | 0.10519 | 0.10519 | 0.0 | 0.45 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.26755 | 0.26755 | 0.26755 | 0.0 | 1.13 Other | | 0.02033 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6195 ave 6195 max 6195 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: 534550 ave 534550 max 534550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534550 Ave neighs/atom = 133.637 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 312.972982722173, Press = 4.48910874977963 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7747.2858 -7747.2858 -7908.4334 -7908.4334 311.75079 311.75079 125241.08 125241.08 333.54817 333.54817 9000 -7743.3174 -7743.3174 -7905.8581 -7905.8581 314.44594 314.44594 125373.34 125373.34 54.754839 54.754839 Loop time of 21.2311 on 1 procs for 1000 steps with 4000 atoms Performance: 4.070 ns/day, 5.898 hours/ns, 47.101 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.761 | 20.761 | 20.761 | 0.0 | 97.78 Neigh | 0.11753 | 0.11753 | 0.11753 | 0.0 | 0.55 Comm | 0.125 | 0.125 | 0.125 | 0.0 | 0.59 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20786 | 0.20786 | 0.20786 | 0.0 | 0.98 Other | | 0.01998 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6242 ave 6242 max 6242 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: 534904 ave 534904 max 534904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534904 Ave neighs/atom = 133.726 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 313.099796088627, Press = -0.683582917746821 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7743.3174 -7743.3174 -7905.8581 -7905.8581 314.44594 314.44594 125373.34 125373.34 54.754839 54.754839 10000 -7743.4145 -7743.4145 -7900.274 -7900.274 303.45538 303.45538 125680.23 125680.23 -544.01466 -544.01466 Loop time of 19.9827 on 1 procs for 1000 steps with 4000 atoms Performance: 4.324 ns/day, 5.551 hours/ns, 50.043 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.562 | 19.562 | 19.562 | 0.0 | 97.89 Neigh | 0.080812 | 0.080812 | 0.080812 | 0.0 | 0.40 Comm | 0.062182 | 0.062182 | 0.062182 | 0.0 | 0.31 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.25795 | 0.25795 | 0.25795 | 0.0 | 1.29 Other | | 0.01995 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6201 ave 6201 max 6201 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: 534038 ave 534038 max 534038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534038 Ave neighs/atom = 133.51 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 313.156356141734, Press = -0.55793029125804 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7743.4145 -7743.4145 -7900.274 -7900.274 303.45538 303.45538 125680.23 125680.23 -544.01466 -544.01466 11000 -7742.2263 -7742.2263 -7905.9736 -7905.9736 316.78023 316.78023 125382.32 125382.32 45.56363 45.56363 Loop time of 20.6311 on 1 procs for 1000 steps with 4000 atoms Performance: 4.188 ns/day, 5.731 hours/ns, 48.471 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.216 | 20.216 | 20.216 | 0.0 | 97.99 Neigh | 0.10419 | 0.10419 | 0.10419 | 0.0 | 0.51 Comm | 0.04509 | 0.04509 | 0.04509 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22547 | 0.22547 | 0.22547 | 0.0 | 1.09 Other | | 0.03991 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6210 ave 6210 max 6210 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: 534662 ave 534662 max 534662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534662 Ave neighs/atom = 133.666 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 313.032587099107, Press = 2.51338390347714 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7742.2263 -7742.2263 -7905.9736 -7905.9736 316.78023 316.78023 125382.32 125382.32 45.56363 45.56363 12000 -7740.6788 -7740.6788 -7902.0482 -7902.0482 312.18016 312.18016 125451.82 125451.82 119.4802 119.4802 Loop time of 20.2399 on 1 procs for 1000 steps with 4000 atoms Performance: 4.269 ns/day, 5.622 hours/ns, 49.407 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.78 | 19.78 | 19.78 | 0.0 | 97.73 Neigh | 0.14918 | 0.14918 | 0.14918 | 0.0 | 0.74 Comm | 0.045246 | 0.045246 | 0.045246 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.22557 | 0.22557 | 0.225 | 0.0 | 1.20 Other | | 0.04036 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6288 ave 6288 max 6288 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: 537802 ave 537802 max 537802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537802 Ave neighs/atom = 134.451 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 272.937280299486, Press = -0.404631003669578 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7784.5161 -7784.5161 -7925.94 -7925.94 273.59413 273.59413 124927.87 124927.87 -104.02338 -104.02338 13000 -7784.7995 -7784.7995 -7925.4515 -7925.4515 272.1009 272.1009 125170.59 125170.59 -843.13208 -843.13208 Loop time of 19.3441 on 1 procs for 1000 steps with 4000 atoms Performance: 4.466 ns/day, 5.373 hours/ns, 51.695 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.945 | 18.945 | 18.945 | 0.0 | 97.94 Neigh | 0.069404 | 0.069404 | 0.069404 | 0.0 | 0.36 Comm | 0.084849 | 0.084849 | 0.084849 | 0.0 | 0.44 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.2246 | 0.2246 | 0.2246 | 0.0 | 1.16 Other | | 0.02033 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6215 ave 6215 max 6215 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: 537632 ave 537632 max 537632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537632 Ave neighs/atom = 134.408 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 272.837216433982, Press = -1.42811505755859 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7784.7995 -7784.7995 -7925.4515 -7925.4515 272.1009 272.1009 125170.59 125170.59 -843.13208 -843.13208 14000 -7787.2967 -7787.2967 -7928.4992 -7928.4992 273.16585 273.16585 124987.25 124987.25 -487.20611 -487.20611 Loop time of 20.1041 on 1 procs for 1000 steps with 4000 atoms Performance: 4.298 ns/day, 5.584 hours/ns, 49.741 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.609 | 19.609 | 19.609 | 0.0 | 97.54 Neigh | 0.086841 | 0.086841 | 0.086841 | 0.0 | 0.43 Comm | 0.084912 | 0.084912 | 0.084912 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26311 | 0.26311 | 0.26311 | 0.0 | 1.31 Other | | 0.06006 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6283 ave 6283 max 6283 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: 537334 ave 537334 max 537334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537334 Ave neighs/atom = 134.333 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 272.81134751313, Press = -3.17143308619691 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_mel_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7735.8262 -7735.8262 -7901.4268 -7901.4268 320.36563 320.36563 125571.64 125571.64 -225.71303 -225.71303 15000 -7741.6678 -7741.6678 -7904.7769 -7904.7769 315.54562 315.54562 125592.03 125592.03 -582.97737 -582.97737 Loop time of 18.4176 on 1 procs for 1000 steps with 4000 atoms Performance: 4.691 ns/day, 5.116 hours/ns, 54.296 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.896 | 17.896 | 17.896 | 0.0 | 97.17 Neigh | 0.12136 | 0.12136 | 0.12136 | 0.0 | 0.66 Comm | 0.1054 | 0.1054 | 0.1054 | 0.0 | 0.57 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24493 | 0.24493 | 0.24493 | 0.0 | 1.33 Other | | 0.0501 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6141 ave 6141 max 6141 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: 535214 ave 535214 max 535214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535214 Ave neighs/atom = 133.804 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 312.927682394128, Press = -0.057982495489899 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7741.6678 -7741.6678 -7904.7769 -7904.7769 315.54562 315.54562 125592.03 125592.03 -582.97737 -582.97737 16000 -7743.0439 -7743.0439 -7904.5398 -7904.5398 312.4249 312.4249 125398.52 125398.52 56.98634 56.98634 Loop time of 20.0353 on 1 procs for 1000 steps with 4000 atoms Performance: 4.312 ns/day, 5.565 hours/ns, 49.912 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.541 | 19.541 | 19.541 | 0.0 | 97.53 Neigh | 0.10547 | 0.10547 | 0.10547 | 0.0 | 0.53 Comm | 0.044609 | 0.044609 | 0.044609 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30399 | 0.30399 | 0.30399 | 0.0 | 1.52 Other | | 0.04004 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6270 ave 6270 max 6270 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: 535198 ave 535198 max 535198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535198 Ave neighs/atom = 133.799 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 312.94556737335, Press = 1.22428731718875 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7743.0439 -7743.0439 -7904.5398 -7904.5398 312.4249 312.4249 125398.52 125398.52 56.98634 56.98634 17000 -7743.7906 -7743.7906 -7904.9684 -7904.9684 311.80935 311.80935 125326.45 125326.45 286.05989 286.05989 Loop time of 20.1044 on 1 procs for 1000 steps with 4000 atoms Performance: 4.298 ns/day, 5.585 hours/ns, 49.740 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.626 | 19.84 | 17.284 | 0.0 | 98.06 Neigh | 0.049824 | 0.049824 | 0.049824 | 0.0 | 0.28 Comm | 0.045452 | 0.045452 | 0.045452 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2259 | 0.2259 | 0.2259 | 0.0 | 1.28 Other | | 0.02032 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6241 ave 6241 max 6241 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: 538730 ave 538730 max 538730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538730 Ave neighs/atom = 134.683 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 252.997661914971, Press = -0.854258828563629 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7810.4784 -7810.4784 -7937.9815 -7937.9815 246.66353 246.66353 124612.68 124612.68 -17.239322 -17.239322 18000 -7809.5076 -7809.5076 -7938.3043 -7938.3043 249.16592 249.16592 124462.22 124462.22 455.06024 455.06024 Loop time of 15.6035 on 1 procs for 1000 steps with 4000 atoms Performance: 5.537 ns/day, 4.334 hours/ns, 64.088 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.286 | 15.286 | 15.286 | 0.0 | 97.97 Neigh | 0.069982 | 0.069982 | 0.069982 | 0.0 | 0.45 Comm | 0.044603 | 0.044603 | 0.044603 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18257 | 0.18257 | 0.18257 | 0.0 | 1.17 Other | | 0.02012 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6193 ave 6193 max 6193 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: 539100 ave 539100 max 539100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539100 Ave neighs/atom = 134.775 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.006193133508, Press = 1.38820883106419 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7809.5076 -7809.5076 -7938.3043 -7938.3043 249.16592 249.16592 124462.22 124462.22 455.06024 455.06024 19000 -7805.9142 -7805.9142 -7939.4064 -7939.4064 258.24977 258.24977 124722.05 124722.05 -449.92099 -449.92099 Loop time of 15.2046 on 1 procs for 1000 steps with 4000 atoms Performance: 5.682 ns/day, 4.224 hours/ns, 65.769 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.901 | 14.901 | 14.901 | 0.0 | 98.00 Neigh | 0.052354 | 0.052354 | 0.052354 | 0.0 | 0.34 Comm | 0.045146 | 0.045146 | 0.045146 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18597 | 0.18597 | 0.18597 | 0.0 | 1.22 Other | | 0.02027 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6253 ave 6253 max 6253 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: 538526 ave 538526 max 538526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 538526 Ave neighs/atom = 134.631 Neighbor list builds = 3 Dangerous builds = 0 124577.251504833 LAMMPS calculation completed