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 = 4.24406 4.24406 4.24406 Created orthogonal box = (0 0 0) to (42.4406 42.4406 42.4406) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000452995 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 76444.0182483146 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 = 9.44 ghost atom cutoff = 9.44 binsize = 4.72, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.44 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) = 6.241 | 6.241 | 6.241 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 66.213502 66.213502 -95.657278 -95.657278 313.15 313.15 76444.018 76444.018 2261.7471 2261.7471 1000 148.309 148.309 -12.474584 -12.474584 311.04675 311.04675 113250.9 113250.9 4665.3552 4665.3552 Loop time of 28.0887 on 1 procs for 1000 steps with 4000 atoms Performance: 3.076 ns/day, 7.802 hours/ns, 35.602 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.564 | 26.564 | 26.564 | 0.0 | 94.57 Neigh | 0.93657 | 0.93657 | 0.93657 | 0.0 | 3.33 Comm | 0.13306 | 0.13306 | 0.13306 | 0.0 | 0.47 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.41554 | 0.41554 | 0.41554 | 0.0 | 1.48 Other | | 0.03898 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6884 ave 6884 max 6884 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: 502416 ave 502416 max 502416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 502416 Ave neighs/atom = 125.604 Neighbor list builds = 19 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) = 6.246 | 6.246 | 6.246 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 148.309 148.309 -12.474584 -12.474584 311.04675 311.04675 113250.9 113250.9 4665.3552 4665.3552 2000 146.24325 146.24325 -17.09035 -17.09035 315.97993 315.97993 153908.35 153908.35 2257.8967 2257.8967 Loop time of 20.9554 on 1 procs for 1000 steps with 4000 atoms Performance: 4.123 ns/day, 5.821 hours/ns, 47.720 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.605 | 19.605 | 19.605 | 0.0 | 93.56 Neigh | 0.77936 | 0.77936 | 0.77936 | 0.0 | 3.72 Comm | 0.11673 | 0.11673 | 0.11673 | 0.0 | 0.56 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.43607 | 0.43607 | 0.43607 | 0.0 | 2.08 Other | | 0.01835 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6022 ave 6022 max 6022 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: 365806 ave 365806 max 365806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365514 Ave neighs/atom = 91.3785 Neighbor list builds = 20 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) = 6.249 | 6.249 | 6.249 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 110.74324 110.74324 -20.629663 -20.629663 254.14979 254.14979 153764.05 153764.05 1859.5108 1859.5108 3000 111.52892 111.52892 -17.206713 -17.206713 249.04782 249.04782 197605 197605 1156.5969 1156.5969 Loop time of 15.5415 on 1 procs for 1000 steps with 4000 atoms Performance: 5.559 ns/day, 4.317 hours/ns, 64.344 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 | 14.471 | 14.471 | 14.471 | 0.0 | 93.11 Neigh | 0.46533 | 0.46533 | 0.46533 | 0.0 | 2.99 Comm | 0.18112 | 0.18112 | 0.18112 | 0.0 | 1.17 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.36593 | 0.36593 | 0.36593 | 0.0 | 2.35 Other | | 0.05824 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5330 ave 5330 max 5330 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: 283030 ave 283030 max 283030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283030 Ave neighs/atom = 70.7575 Neighbor list builds = 19 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) = 6.253 | 6.253 | 6.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 111.52892 111.52892 -17.206713 -17.206713 249.04782 249.04782 197605 197605 1156.5969 1156.5969 4000 115.72083 115.72083 -14.252661 -14.252661 251.44252 251.44252 246973.02 246973.02 830.1209 830.1209 Loop time of 13.9256 on 1 procs for 1000 steps with 4000 atoms Performance: 6.204 ns/day, 3.868 hours/ns, 71.810 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.68 | 12.68 | 12.68 | 0.0 | 91.05 Neigh | 0.5244 | 0.5244 | 0.5244 | 0.0 | 3.77 Comm | 0.057317 | 0.057317 | 0.057317 | 0.0 | 0.41 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.64651 | 0.64651 | 0.64651 | 0.0 | 4.64 Other | | 0.01757 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4858 ave 4858 max 4858 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: 225758 ave 225758 max 225758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225758 Ave neighs/atom = 56.4395 Neighbor list builds = 19 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) = 6.257 | 6.257 | 6.257 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 115.72083 115.72083 -14.252661 -14.252661 251.44252 251.44252 246973.02 246973.02 830.1209 830.1209 5000 118.59767 118.59767 -11.251092 -11.251092 251.20124 251.20124 303753.34 303753.34 631.33924 631.33924 Loop time of 10.2346 on 1 procs for 1000 steps with 4000 atoms Performance: 8.442 ns/day, 2.843 hours/ns, 97.707 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4179 | 9.4179 | 9.4179 | 0.0 | 92.02 Neigh | 0.38239 | 0.38239 | 0.38239 | 0.0 | 3.74 Comm | 0.093882 | 0.093882 | 0.093882 | 0.0 | 0.92 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3033 | 0.3033 | 0.3033 | 0.0 | 2.96 Other | | 0.0371 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4473 ave 4473 max 4473 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: 184252 ave 184252 max 184252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184252 Ave neighs/atom = 46.063 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 251.113428072504, Press = 637.531301336507 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.261 | 6.261 | 6.261 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 118.59767 118.59767 -11.251092 -11.251092 251.20124 251.20124 303753.34 303753.34 631.33924 631.33924 6000 121.23568 121.23568 -10.307433 -10.307433 254.47908 254.47908 369716.23 369716.23 470.1002 470.1002 Loop time of 9.08475 on 1 procs for 1000 steps with 4000 atoms Performance: 9.510 ns/day, 2.524 hours/ns, 110.075 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 | 8.1566 | 8.1566 | 8.1566 | 0.0 | 89.78 Neigh | 0.44186 | 0.44186 | 0.44186 | 0.0 | 4.86 Comm | 0.092338 | 0.092338 | 0.092338 | 0.0 | 1.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37724 | 0.37724 | 0.37724 | 0.0 | 4.15 Other | | 0.01672 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4166 ave 4166 max 4166 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: 151732 ave 151732 max 151732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151732 Ave neighs/atom = 37.933 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.106172234529, Press = 550.018175167954 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.266 | 6.266 | 6.266 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 121.23568 121.23568 -10.307433 -10.307433 254.47908 254.47908 369716.23 369716.23 470.1002 470.1002 7000 121.78272 121.78272 -8.4206168 -8.4206168 251.88718 251.88718 446591.79 446591.79 368.9378 368.9378 Loop time of 8.24428 on 1 procs for 1000 steps with 4000 atoms Performance: 10.480 ns/day, 2.290 hours/ns, 121.296 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2465 | 7.2465 | 7.2465 | 0.0 | 87.90 Neigh | 0.37758 | 0.37758 | 0.37758 | 0.0 | 4.58 Comm | 0.069706 | 0.069706 | 0.069706 | 0.0 | 0.85 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.53394 | 0.53394 | 0.53394 | 0.0 | 6.48 Other | | 0.01652 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3828 ave 3828 max 3828 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: 125872 ave 125872 max 125872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125872 Ave neighs/atom = 31.468 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 253.129083909522, Press = 489.181751067957 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.271 | 6.271 | 6.271 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 121.78272 121.78272 -8.4206168 -8.4206168 251.88718 251.88718 446591.79 446591.79 368.9378 368.9378 8000 123.38329 123.38329 -7.2840388 -7.2840388 252.78481 252.78481 536265.24 536265.24 296.58075 296.58075 Loop time of 6.85185 on 1 procs for 1000 steps with 4000 atoms Performance: 12.610 ns/day, 1.903 hours/ns, 145.946 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0757 | 6.0757 | 6.0757 | 0.0 | 88.67 Neigh | 0.33551 | 0.33551 | 0.33551 | 0.0 | 4.90 Comm | 0.027756 | 0.027756 | 0.027756 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35661 | 0.35661 | 0.35661 | 0.0 | 5.20 Other | | 0.05624 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3521 ave 3521 max 3521 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: 104422 ave 104422 max 104422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104422 Ave neighs/atom = 26.1055 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 253.039901717677, Press = 439.613942261349 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.277 | 6.277 | 6.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 123.38329 123.38329 -7.2840388 -7.2840388 252.78481 252.78481 536265.24 536265.24 296.58075 296.58075 9000 124.95177 124.95177 -5.4407369 -5.4407369 252.25315 252.25315 641681.12 641681.12 249.64943 249.64943 Loop time of 6.10528 on 1 procs for 1000 steps with 4000 atoms Performance: 14.152 ns/day, 1.696 hours/ns, 163.793 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 | 5.2235 | 5.2235 | 5.2235 | 0.0 | 85.56 Neigh | 0.36131 | 0.36131 | 0.36131 | 0.0 | 5.92 Comm | 0.046404 | 0.046404 | 0.046404 | 0.0 | 0.76 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41787 | 0.41787 | 0.41787 | 0.0 | 6.84 Other | | 0.05612 | | | 0.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3280 ave 3280 max 3280 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: 87254 ave 87254 max 87254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87254 Ave neighs/atom = 21.8135 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.264953322134, Press = 398.947682850036 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.283 | 6.283 | 6.283 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 124.95177 124.95177 -5.4407369 -5.4407369 252.25315 252.25315 641681.12 641681.12 249.64943 249.64943 10000 124.95092 124.95092 -4.9026319 -4.9026319 251.21051 251.21051 765035.47 765035.47 200.75747 200.75747 Loop time of 5.61512 on 1 procs for 1000 steps with 4000 atoms Performance: 15.387 ns/day, 1.560 hours/ns, 178.091 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7793 | 4.7793 | 4.7793 | 0.0 | 85.11 Neigh | 0.27133 | 0.27133 | 0.27133 | 0.0 | 4.83 Comm | 0.024269 | 0.024269 | 0.024269 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.48495 | 0.48495 | 0.48495 | 0.0 | 8.64 Other | | 0.05524 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2988 ave 2988 max 2988 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: 73102 ave 73102 max 73102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73102 Ave neighs/atom = 18.2755 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 253.083790794177, Press = 364.331546543538 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.29 | 6.29 | 6.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 124.95092 124.95092 -4.9026319 -4.9026319 251.21051 251.21051 765035.47 765035.47 200.75747 200.75747 11000 125.67282 125.67282 -3.9647439 -3.9647439 250.79266 250.79266 909091.6 909091.6 166.77125 166.77125 Loop time of 4.76071 on 1 procs for 1000 steps with 4000 atoms Performance: 18.149 ns/day, 1.322 hours/ns, 210.053 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 | 3.8857 | 3.8857 | 3.8857 | 0.0 | 81.62 Neigh | 0.34109 | 0.34109 | 0.34109 | 0.0 | 7.16 Comm | 0.10303 | 0.10303 | 0.10303 | 0.0 | 2.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41566 | 0.41566 | 0.41566 | 0.0 | 8.73 Other | | 0.01518 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2774 ave 2774 max 2774 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: 61526 ave 61526 max 61526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61526 Ave neighs/atom = 15.3815 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.910843813866, Press = 334.472221397468 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.297 | 6.297 | 6.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 125.67282 125.67282 -3.9647439 -3.9647439 250.79266 250.79266 909091.6 909091.6 166.77125 166.77125 12000 124.88375 124.88375 -3.4818908 -3.4818908 248.33203 248.33203 1079302.9 1079302.9 135.22413 135.22413 Loop time of 3.86866 on 1 procs for 1000 steps with 4000 atoms Performance: 22.333 ns/day, 1.075 hours/ns, 258.488 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 | 3.2255 | 3.2255 | 3.2255 | 0.0 | 83.38 Neigh | 0.17574 | 0.17574 | 0.17574 | 0.0 | 4.54 Comm | 0.12159 | 0.12159 | 0.12159 | 0.0 | 3.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33082 | 0.33082 | 0.33082 | 0.0 | 8.55 Other | | 0.01493 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2575 ave 2575 max 2575 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: 51832 ave 51832 max 51832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51832 Ave neighs/atom = 12.958 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 252.866333631037, Press = 308.874482359018 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.305 | 6.305 | 6.305 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 124.88375 124.88375 -3.4818908 -3.4818908 248.33203 248.33203 1079302.9 1079302.9 135.22413 135.22413 13000 127.63891 127.63891 -2.7012999 -2.7012999 252.15197 252.15197 1277776.8 1277776.8 117.26157 117.26157 Loop time of 3.38757 on 1 procs for 1000 steps with 4000 atoms Performance: 25.505 ns/day, 0.941 hours/ns, 295.197 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6415 | 2.6415 | 2.6415 | 0.0 | 77.98 Neigh | 0.2858 | 0.2858 | 0.2858 | 0.0 | 8.44 Comm | 0.080662 | 0.080662 | 0.080662 | 0.0 | 2.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36504 | 0.36504 | 0.36504 | 0.0 | 10.78 Other | | 0.01456 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2427 ave 2427 max 2427 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: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 10.8545 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 252.814885487395, Press = 286.332027340199 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.314 | 6.314 | 6.314 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 127.63891 127.63891 -2.7012999 -2.7012999 252.15197 252.15197 1277776.8 1277776.8 117.26157 117.26157 14000 128.50026 128.50026 -2.4049497 -2.4049497 253.24501 253.24501 1511139.3 1511139.3 97.973513 97.973513 Loop time of 3.20724 on 1 procs for 1000 steps with 4000 atoms Performance: 26.939 ns/day, 0.891 hours/ns, 311.795 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 | 2.5704 | 2.5704 | 2.5704 | 0.0 | 80.14 Neigh | 0.18718 | 0.18718 | 0.18718 | 0.0 | 5.84 Comm | 0.059291 | 0.059291 | 0.059291 | 0.0 | 1.85 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.37575 | 0.37575 | 0.37575 | 0.0 | 11.72 Other | | 0.01462 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2287 ave 2287 max 2287 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: 36934 ave 36934 max 36934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36934 Ave neighs/atom = 9.2335 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 252.880414717885, Press = 266.520359298037 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.333 | 6.333 | 6.333 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 128.50026 128.50026 -2.4049497 -2.4049497 253.24501 253.24501 1511139.3 1511139.3 97.973513 97.973513 15000 130.68671 130.68671 -1.9025211 -1.9025211 256.50286 256.50286 1784680.3 1784680.3 83.384388 83.384388 Loop time of 3.09517 on 1 procs for 1000 steps with 4000 atoms Performance: 27.914 ns/day, 0.860 hours/ns, 323.084 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 | 2.5197 | 2.5197 | 2.5197 | 0.0 | 81.41 Neigh | 0.14635 | 0.14635 | 0.14635 | 0.0 | 4.73 Comm | 0.019067 | 0.019067 | 0.019067 | 0.0 | 0.62 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37547 | 0.37547 | 0.37547 | 0.0 | 12.13 Other | | 0.03453 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2142 ave 2142 max 2142 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: 31346 ave 31346 max 31346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31346 Ave neighs/atom = 7.8365 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.906544814847, Press = 248.931560586079 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.344 | 6.344 | 6.344 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 130.68671 130.68671 -1.9025211 -1.9025211 256.50286 256.50286 1784680.3 1784680.3 83.384388 83.384388 16000 127.68172 127.68172 -1.6493557 -1.6493557 250.19974 250.19974 2105941.9 2105941.9 68.609598 68.609598 Loop time of 2.67482 on 1 procs for 1000 steps with 4000 atoms Performance: 32.301 ns/day, 0.743 hours/ns, 373.857 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0544 | 2.0544 | 2.0544 | 0.0 | 76.81 Neigh | 0.098809 | 0.098809 | 0.098809 | 0.0 | 3.69 Comm | 0.057845 | 0.057845 | 0.057845 | 0.0 | 2.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40947 | 0.40947 | 0.40947 | 0.0 | 15.31 Other | | 0.05423 | | | 2.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2030 ave 2030 max 2030 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: 26702 ave 26702 max 26702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26702 Ave neighs/atom = 6.6755 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.897009516096, Press = 233.256602070261 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.367 | 6.367 | 6.367 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 127.68172 127.68172 -1.6493557 -1.6493557 250.19974 250.19974 2105941.9 2105941.9 68.609598 68.609598 17000 128.16181 128.16181 -1.6371954 -1.6371954 251.10497 251.10497 2481935.2 2481935.2 56.635433 56.635433 Loop time of 2.53172 on 1 procs for 1000 steps with 4000 atoms Performance: 34.127 ns/day, 0.703 hours/ns, 394.988 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.002 | 2.002 | 2.002 | 0.0 | 79.08 Neigh | 0.12395 | 0.12395 | 0.12395 | 0.0 | 4.90 Comm | 0.077512 | 0.077512 | 0.077512 | 0.0 | 3.06 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.28685 | 0.28685 | 0.28685 | 0.0 | 11.33 Other | | 0.04137 | | | 1.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1934 ave 1934 max 1934 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: 22768 ave 22768 max 22768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22768 Ave neighs/atom = 5.692 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.93783101117, Press = 219.188594588264 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.38 | 6.38 | 6.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 128.16181 128.16181 -1.6371954 -1.6371954 251.10497 251.10497 2481935.2 2481935.2 56.635433 56.635433 18000 127.37751 127.37751 -1.4452312 -1.4452312 249.21633 249.21633 2922535.6 2922535.6 47.77537 47.77537 Loop time of 2.44817 on 1 procs for 1000 steps with 4000 atoms Performance: 35.292 ns/day, 0.680 hours/ns, 408.469 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8085 | 1.8085 | 1.8085 | 0.0 | 73.87 Neigh | 0.15214 | 0.15214 | 0.15214 | 0.0 | 6.21 Comm | 0.056906 | 0.056906 | 0.056906 | 0.0 | 2.32 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.39628 | 0.39628 | 0.39628 | 0.0 | 16.19 Other | | 0.03434 | | | 1.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1866 ave 1866 max 1866 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: 19082 ave 19082 max 19082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19082 Ave neighs/atom = 4.7705 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 252.960195891865, Press = 206.522143828774 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.408 | 6.408 | 6.408 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 127.37751 127.37751 -1.4452312 -1.4452312 249.21633 249.21633 2922535.6 2922535.6 47.77537 47.77537 19000 127.72612 127.72612 -1.0506405 -1.0506405 249.12738 249.12738 3437366.6 3437366.6 40.996132 40.996132 Loop time of 2.35783 on 1 procs for 1000 steps with 4000 atoms Performance: 36.644 ns/day, 0.655 hours/ns, 424.118 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7377 | 1.7377 | 1.7377 | 0.0 | 73.70 Neigh | 0.14066 | 0.14066 | 0.14066 | 0.0 | 5.97 Comm | 0.033408 | 0.033408 | 0.033408 | 0.0 | 1.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43154 | 0.43154 | 0.43154 | 0.0 | 18.30 Other | | 0.0145 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1786 ave 1786 max 1786 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: 16290 ave 16290 max 16290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total neighbors = 15862 Ave neighs/atom = 3.9655 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 312.840448473578, Press = 241.347531032564 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.44 | 6.44 | 6.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 159.57805 159.57805 -0.85003118 -0.85003118 310.35901 310.35901 3486882 3486882 50.688829 50.688829 20000 160.68126 160.68126 -0.87882714 -0.87882714 312.54895 312.54895 4099671.3 4099671.3 42.793292 42.793292 Loop time of 2.18269 on 1 procs for 1000 steps with 4000 atoms Performance: 39.584 ns/day, 0.606 hours/ns, 458.151 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5767 | 1.5767 | 1.5767 | 0.0 | 72.24 Neigh | 0.1488 | 0.1488 | 0.1488 | 0.0 | 6.82 Comm | 0.016215 | 0.016215 | 0.016215 | 0.0 | 0.74 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40714 | 0.40714 | 0.40714 | 0.0 | 18.65 Other | | 0.03377 | | | 1.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1667 ave 1667 max 1667 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: 13576 ave 13576 max 13576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13576 Ave neighs/atom = 3.394 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 312.856410313545, Press = 228.45642949117 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.457 | 6.457 | 6.457 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 160.68126 160.68126 -0.87882714 -0.87882714 312.54895 312.54895 4099671.3 4099671.3 42.793292 42.793292 21000 158.21277 158.21277 -0.65538099 -0.65538099 307.34122 307.34122 4820094.4 4820094.4 35.860836 35.860836 Loop time of 1.9033 on 1 procs for 1000 steps with 4000 atoms Performance: 45.395 ns/day, 0.529 hours/ns, 525.404 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 | 1.3347 | 1.3347 | 1.3347 | 0.0 | 70.13 Neigh | 0.12636 | 0.12636 | 0.12636 | 0.0 | 6.64 Comm | 0.014587 | 0.014587 | 0.014587 | 0.0 | 0.77 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39372 | 0.39372 | 0.39372 | 0.0 | 20.69 Other | | 0.03385 | | | 1.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1480 ave 1480 max 1480 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: 11364 ave 11364 max 11364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11364 Ave neighs/atom = 2.841 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 312.924894102649, Press = 216.737965504481 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.493 | 6.493 | 6.493 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 158.21277 158.21277 -0.65538099 -0.65538099 307.34122 307.34122 4820094.4 4820094.4 35.860836 35.860836 22000 160.81914 160.81914 -0.5068019 -0.5068019 312.09597 312.09597 5655408.1 5655408.1 31.134935 31.134935 Loop time of 1.88806 on 1 procs 1 procs for 1000 steps with 4000 atoms Performance: 49.831 ns/day, 0.482 hours/ns, 576.746 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1932 | 1.1932 | 1.1932 | 0.0 | 68.82 Neigh | 0.082261 | 0.082261 | 0.082261 | 0.0 | 4.74 Comm | 0.033798 | 0.033798 | 0.033798 | 0.0 | 1.95 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39149 | 0.39149 | 0.39149 | 0.0 | 22.58 Other | | 0.0331 | | | 1.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1397 ave 1397 max 1397 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: 10096 ave 10096 max 10096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10096 Ave neighs/atom = 2.524 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 252.88522189728, Press = 166.570103862249 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.534 | 6.534 | 6.534 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 131.75638 131.75638 -0.79608027 -0.79608027 256.43172 256.43172 5572636 5572636 25.611456 25.611456 23000 128.58599 128.58599 -0.51164513 -0.51164513 249.74812 249.74812 6543167.4 6543167.4 21.352502 21.352502 Loop time of 1.87747 on 1 procs for 1000 steps with 4000 atoms Performance: 46.019 ns/day, 0.522 hours/ns, 532.633 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2538 | 1.2538 | 1.2538 | 0.0 | 66.78 Neigh | 0.1413 | 0.1413 | 0.1413 | 0.0 | 7.53 Comm | 0.0334 | 0.0334 | 0.0334 | 0.0 | 1.78 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39534 | 0.39534 | 0.39534 | 0.0 | 21.06 Other | | 0.05357 | | | 2.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1276 ave 1276 max 1276 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: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8518 Ave neighs/atom = 2.1295 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 252.932279999385, Press = 158.664512132387 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.578 | 6.578 | 6.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 128.58599 128.58599 -0.51164513 -0.51164513 249.74812 249.74812 6543167.4 6543167.4 21.352502 21.352502 24000 129.8652 129.8652 -0.58274889 -0.58274889 252.36041 252.36041 7676682.6 7676682.6 18.268817 18.268817 Loop time of 1.73707 on 1 procs for 1000 steps with 4000 atoms Performance: 49.739 ns/day, 0.483 hours/ns, 575.682 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0853 | 1.0853 | 1.0853 | 0.0 | 62.48 Neigh | 0.060624 | 0.060624 | 0.060624 | 0.0 | 3.49 Comm | 0.032648 | 0.032648 | 0.032648 | 0.0 | 1.88 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50505 | 0.50505 | 0.50505 | 0.0 | 29.07 Other | | 0.05337 | | | 3.07 Nlocal: 4000 ave 4000 max 4000 togram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1219 ave 1219 max 1219 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: 7018 ave 7018 max 7018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7018 Ave neighs/atom = 1.7545 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 312.765734716736, Press = 187.205643540401 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.626 | 6.626 | 6.626 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 162.00569 162.00569 -0.35361199 -0.35361199 314.09509 314.09509 7782873.9 7782873.9 22.53304 22.53304 25000 163.92332 163.92332 -0.36034414 -0.36034414 317.81789 317.81789 9127454 9127454 19.381577 19.381577 Loop time of 1.75979 on 1 procs for 1000 steps with 4000 atoms Performance: 49.097 ns/day, 0.489 hours/ns, 568.249 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2936 | 1.2936 | 1.2936 | 0.0 | 73.51 Neigh | 0.10403 | 0.10403 | 0.10403 | 0.0 | 5.91 Comm | 0.032513 | 0.032513 | 0.032513 | 0.0 | 1.85 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31648 | 0.31648 | 0.31648 | 0.0 | 17.98 Other | | 0.01313 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1163 ave 1163 max 1163 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: 6208 ave 6208 max 6208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6208 Ave neighs/atom = 1.552 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 312.799513058165, Press = 178.923688252249 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.707 | 6.707 | 6.707 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 163.92332 163.92332 -0.36034414 -0.36034414 317.81789 317.81789 9127454 9127454 19.381577 19.381577 26000 158.98105 158.98105 -0.14232369 -0.14232369 307.83496 307.83496 10701516 10701516 16.133656 16.133656 Loop time of 1.42739 on 1 procs for 1000 steps with 4000 atoms Performance: 60.530 ns/day, 0.396 hours/ns, 700.577 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 | 0.86943 | 0.86943 | 0.86943 | 0.0 | 60.91 Neigh | 0.041738 | 0.041738 | 0.041738 | 0.0 | 2.92 Comm | 0.01155 | 0.01155 | 0.01155 | 0.0 | 0.81 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.45223 | 0.45223 | 0.45223 | 0.0 | 31.68 Other | | 0.05242 | | | 3.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1112 ave 1112 max 1112 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: 5426 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5426 Ave neighs/atom = 1.3565 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 312.825328923306, Press = 171.281350898229 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.767 | 6.767 | 6.767 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 158.98105 158.98105 -0.14232369 -0.14232369 307.83496 307.83496 10701516 10701516 16.133656 16.133656 27000 159.25557 159.25557 -0.34136985 -0.34136985 308.7511 308.7511 12534052 12534052 13.633099 13.633099 Loop time of 1.55662 on 1 procs for 1000 steps with 4000 atoms Performance: 55.505 ns/day, 0.432 hours/ns, 642.420 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93565 | 0.93565 | 0.93565 | 0.0 | 60.11 Neigh | 0.14341 | 0.14341 | 0.14341 | 0.0 | 9.21 Comm | 0.071539 | 0.071539 | 0.071539 | 0.0 | 4.60 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.37315 | 0.37315 | 0.37315 | 0.0 | 23.97 Other | | 0.03281 | | | 2.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1038 ave 1038 max 1038 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: 4410 ave 4410 max 4410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4410 Ave neighs/atom = 1.1025 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 312.795681319029, Press = 164.209212388883 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.865 | 6.865 | 6.865 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 159.25557 159.25557 -0.34136985 -0.34136985 308.7511 308.7511 12534052 12534052 13.633099 13.633099 28000 162.73836 162.73836 -0.26664743 -0.26664743 315.34423 315.34423 14668371 14668371 11.877408 11.877408 Loop time of 1.64123 on 1 procs for 1000 steps with 4000 atoms Performance: 52.643 ns/day, 0.456 hours/ns, 609.300 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0422 | 1.0422 | 1.0422 | 0.0 | 63.50 Neigh | 0.082042 | 0.082042 | 0.082042 | 0.0 | 5.00 Comm | 0.050725 | 0.050725 | 0.050725 | 0.0 | 3.09 Output | 0.020089 | 0.020089 | 0.020089 | 0.0 | 1.22 Modify | 0.43382 | 0.43382 | 0.43382 | 0.0 | 26.43 Other | | 0.01235 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 966 ave 966 max 966 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: 3792 ave 3792 max 3792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3792 Ave neighs/atom = 0.948 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 312.712923692709, Press = 157.652405977974 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.937 | 6.937 | 6.937 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 162.73836 162.73836 -0.26664743 -0.26664743 315.34423 315.34423 14668371 14668371 11.877408 11.877408 29000 161.73499 161.73499 -0.24178753 -0.24178753 313.35506 313.35506 17175148 17175148 10.097558 10.097558 Loop time of 1.27058 on 1 procs for 1000 steps with 4000 atoms Performance: 68.000 ns/day, 0.353 hours/ns, 787.041 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82267 | 0.82267 | 0.82267 | 0.0 | 64.75 Neigh | 0.067788 | 0.067788 | 0.067788 | 0.0 | 5.34 Comm | 0.010962 | 0.010962 | 0.010962 | 0.0 | 0.86 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32614 | 0.32614 | 0.32614 | 0.0 | 25.67 Other | | 0.04299 | | | 3.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 892 ave 892 max 892 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: 3262 ave 3262 max 3262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3262 Ave neighs/atom = 0.8155 Neighbor list builds = 33 Dangerous builds = 0 flag: Temp = 312.705587603174, Press = 151.564861553368 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.054 | 7.054 | 7.054 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 161.73499 161.73499 -0.24178753 -0.24178753 313.35506 313.35506 17175148 17175148 10.097558 10.097558 30000 162.0846 162.0846 -0.12321261 -0.12321261 313.802 313.802 20100048 20100048 8.6680685 8.6680685 Loop time of 1.24487 on 1 procs for 1000 steps with 4000 atoms Performance: 69.405 ns/day, 0.346 hours/ns, 803.296 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6638 | 0.6638 | 0.6638 | 0.0 | 53.32 Neigh | 0.07579 | 0.07579 | 0.07579 | 0.0 | 6.09 Comm | 0.030727 | 0.030727 | 0.030727 | 0.0 | 2.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44262 | 0.44262 | 0.44262 | 0.0 | 35.56 Other | | 0.0319 | | | 2.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 864 ave 864 max 864 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: 2728 ave 2728 max 2728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2728 Ave neighs/atom = 0.682 Neighbor list builds = 34 Dangerous builds = 0 flag: Temp = 312.683092935541, Press = 145.898331373066 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.184 | 7.184 | 7.184 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 162.0846 162.0846 -0.12321261 -0.12321261 313.802 313.802 20100048 20100048 8.6680685 8.6680685 31000 163.60763 163.60763 -0.11455995 -0.11455995 316.73168 316.73168 23517323 23517323 7.4800593 7.4800593 Loop time of 1.21654 on 1 procs for 1000 steps with 4000 atoms Performance: 71.021 ns/day, 0.338 hours/ns, 822.001 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8332 | 0.8332 | 0.8332 | 0.0 | 68.49 Neigh | 0.1057 | 0.1057 | 0.1057 | 0.0 | 8.69 Comm | 0.010093 | 0.010093 | 0.010093 | 0.0 | 0.83 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25538 | 0.25538 | 0.25538 | 0.0 | 20.99 Other | | 0.01213 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 842 ave 842 max 842 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: 2326 ave 2326 max 2326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2326 Ave neighs/atom = 0.5815 Neighbor list builds = 34 Dangerous builds = 0 flag: Temp = 312.693126615935, Press = 140.614081448837 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.327 | 7.327 | 7.327 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 163.60763 163.60763 -0.11455995 -0.11455995 316.73168 316.73168 23517323 23517323 7.4800593 7.4800593 32000 156.76542 156.76542 -0.14646054 -0.14646054 303.55666 303.55666 27511179 27511179 6.0969563 6.0969563 Loop time of 1.28967 on 1 procs for 1000 steps with 4000 atoms Performance: 66.994 ns/day, 0.358 hours/ns, 775.389 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 | 0.57189 | 0.57189 | 0.57189 | 0.0 | 44.34 Neigh | 0.17142 | 0.17142 | 0.17142 | 0.0 | 13.29 Comm | 0.010687 | 0.010687 | 0.010687 | 0.0 | 0.83 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.50314 | 0.50314 | 0.50314 | 0.0 | 39.01 Other | | 0.0325 | | | 2.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 806 ave 806 max 806 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: 2070 ave 2070 max 2070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2070 Ave neighs/atom = 0.5175 Neighbor list builds = 35 Dangerous builds = 0 flag: Temp = 312.708749608804, Press = 135.676990453044 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.484 | 7.484 | 7.484 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 156.76542 156.76542 -0.14646054 -0.14646054 303.55666 303.55666 27511179 27511179 6.0969563 6.0969563 33000 156.88391 156.88391 -0.072681625 -0.072681625 303.64317 303.64317 32151001 32151001 5.238505 5.238505 Loop time of 1.22931 on 1 procs for 1000 steps with 4000 atoms Performance: 70.283 ns/day, 0.341 hours/ns, 813.463 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6554 | 0.6554 | 0.6554 | 0.0 | 53.31 Neigh | 0.089628 | 0.089628 | 0.089628 | 0.0 | 7.29 Comm | 0.0095787 | 0.0095787 | 0.0095787 | 0.0 | 0.78 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.4227 | 0.4227 | 0.4227 | 0.0 | 34.39 Other | | 0.05197 | | | 4.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 773 ave 773 max 773 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: 1762 ave 1762 max 1762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1762 Ave neighs/atom = 0.4405 Neighbor list builds = 35 Dangerous builds = 0 flag: Temp = 312.64788354494, Press = 131.054721360178 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.714 | 7.714 | 7.714 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 156.88391 156.88391 -0.072681625 -0.072681625 303.64317 303.64317 32151001 32151001 5.238505 5.238505 34000 161.07131 161.07131 -0.098772118 -0.098772118 311.79445 311.79445 37564783 37564783 4.5886161 4.5886161 Loop time of 1.447 on 1 procs for 1000 steps with 4000 atoms Performance: 59.710 ns/day, 0.402 hours/ns, 691.087 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80473 | 0.80473 | 0.80473 | 0.0 | 55.61 Neigh | 0.1346 | 0.1346 | 0.1346 | 0.0 | 9.30 Comm | 0.02954 | 0.02954 | 0.02954 | 0.0 | 2.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46599 | 0.46599 | 0.46599 | 0.0 | 32.20 Other | | 0.01211 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 709 ave 709 max 709 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: 1540 ave 1540 max 1540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540 Ave neighs/atom = 0.385 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 312.613254555456, Press = 126.721732845018 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.905 | 7.905 | 7.905 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 161.07131 161.07131 -0.098772118 -0.098772118 311.79445 311.79445 37564783 37564783 4.5886161 4.5886161 35000 161.58714 161.58714 -0.13852829 -0.13852829 312.86927 312.86927 43910799 43910799 3.9344941 3.9344941 Loop time of 1.16792 on 1 procs for 1000 steps with 4000 atoms Performance: 73.978 ns/day, 0.324 hours/ns, 856.226 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 | 0.6033 | 0.6033 | 0.6033 | 0.0 | 51.66 Neigh | 0.17234 | 0.17234 | 0.17234 | 0.0 | 14.76 Comm | 0.029166 | 0.029166 | 0.029166 | 0.0 | 2.50 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3312 | 0.3312 | 0.3312 | 0.0 | 28.36 Other | | 0.03187 | | | 2.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 685 ave 685 max 685 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: 1248 ave 1248 max 1248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1248 Ave neighs/atom = 0.312 Neighbor list builds = 37 Dangerous builds = 0 flag: Temp = 312.631591357535, Press = 122.653556945166 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.183 | 8.183 | 8.183 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 161.58714 161.58714 -0.13852829 -0.13852829 312.86927 312.86927 43910799 43910799 3.9344941 3.9344941 36000 162.31855 162.31855 -0.022252043 -0.022252043 314.05929 314.05929 51300514 51300514 3.3972388 3.3972388 Loop time of 1.10353 on 1 procs for 1000 steps with 4000 atoms Performance: 78.294 ns/day, 0.307 hours/ns, 906.181 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51379 | 0.51379 | 0.51379 | 0.0 | 46.56 Neigh | 0.13316 | 0.13316 | 0.13316 | 0.0 | 12.07 Comm | 0.0092287 | 0.0092287 | 0.0092287 | 0.0 | 0.84 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4353 | 0.4353 | 0.4353 | 0.0 | 39.45 Other | | 0.01203 | | | 1.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 667 ave 667 max 667 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: 1138 ave 1138 max 1138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1138 Ave neighs/atom = 0.2845 Neighbor list builds = 39 Dangerous builds = 0 flag: Temp = 312.620061647043, Press = 118.826811475273 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.491 | 8.491 | 8.491 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 162.31855 162.31855 -0.022252043 -0.022252043 314.05929 314.05929 51300514 51300514 3.3972388 3.3972388 37000 164.00366 164.00366 -0.07074238 -0.07074238 317.41305 317.41305 59939049 59939049 2.9257554 2.9257554 Loop time of 1.04288 on 1 procs for 1000 steps with 4000 atoms Performance: 82.847 ns/day, 0.290 hours/ns, 958.879 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51297 | 0.51297 | 0.51297 | 0.0 | 49.19 Neigh | 0.12743 | 0.12743 | 0.12743 | 0.0 | 12.22 Comm | 0.028979 | 0.028979 | 0.028979 | 0.0 | 2.78 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36218 | 0.36218 | 0.36218 | 0.0 | 34.73 Other | | 0.0113 | | | 1.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 644 ave 644 max 644 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: 944 ave 944 max 944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944 Ave neighs/atom = 0.236 Neighbor list builds = 41 Dangerous builds = 0 flag: Temp = 312.643264402517, Press = 115.222485100609 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.83 | 8.83 | 8.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 164.00366 164.00366 -0.07074238 -0.07074238 317.41305 317.41305 59939049 59939049 2.9257554 2.9257554 38000 156.34992 156.34992 -0.016629147 -0.016629147 302.50169 302.50169 69989652 69989652 2.3949828 2.3949828 Loop time of 1.24656 on 1 procs for 1000 steps with 4000 atoms Performance: 69.311 ns/day, 0.346 hours/ns, 802.210 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53745 | 0.53745 | 0.53745 | 0.0 | 43.11 Neigh | 0.23597 | 0.23597 | 0.23597 | 0.0 | 18.93 Comm | 0.0088789 | 0.0088789 | 0.0088789 | 0.0 | 0.71 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41286 | 0.41286 | 0.41286 | 0.0 | 33.12 Other | | 0.05137 | | | 4.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 608 ave 608 max 608 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: 828 ave 828 max 828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 828 Ave neighs/atom = 0.207 Neighbor list builds = 43 Dangerous builds = 0 flag: Temp = 312.629200755014, Press = 111.821959253232 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.299 | 9.299 | 9.299 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 156.34992 156.34992 -0.016629147 -0.016629147 302.50169 302.50169 69989652 69989652 2.3949828 2.3949828 39000 161.47135 161.47135 -0.076380198 -0.076380198 312.52503 312.52503 81679450 81679450 2.1106115 2.1106115 Loop time of 1.04159 on 1 procs for 1000 steps with 4000 atoms Performance: 82.950 ns/day, 0.289 hours/ns, 960.072 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42289 | 0.42289 | 0.42289 | 0.0 | 40.60 Neigh | 0.22361 | 0.22361 | 0.22361 | 0.0 | 21.47 Comm | 0.02882 | 0.02882 | 0.02882 | 0.0 | 2.77 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33492 | 0.33492 | 0.33492 | 0.0 | 32.15 Other | | 0.03133 | | | 3.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 569 ave 569 max 569 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: 686 ave 686 max 686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686 Ave neighs/atom = 0.1715 Neighbor list builds = 45 Dangerous builds = 0 ERROR: System volume 81679450.0515804 A^3 has become larger than 76444018.2483146 A^3. Aborting calculation. Total wall time: 0:03:02 e: 0:03:01