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 = 2.85532 2.85532 2.85532 Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000334024 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 23279.1161097207 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8174.2907 -8174.2907 -8244.8702 -8244.8702 273.15 273.15 23279.116 23279.116 3238.3369 3238.3369 1000 -8099.708 -8099.708 -8164.741 -8164.741 251.68433 251.68433 23390.613 23390.613 -2461.3288 -2461.3288 Loop time of 15.7616 on 1 procs for 1000 steps with 2000 atoms Performance: 5.482 ns/day, 4.378 hours/ns, 63.445 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 | 15.553 | 15.553 | 15.553 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075066 | 0.075066 | 0.075066 | 0.0 | 0.48 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.12037 | 0.12037 | 0.12037 | 0.0 | 0.76 Other | | 0.01298 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8099.708 -8099.708 -8164.741 -8164.741 251.68433 251.68433 23390.613 23390.613 -2461.3288 -2461.3288 2000 -8099.5294 -8099.5294 -8172.5194 -8172.5194 282.47917 282.47917 23393.169 23393.169 -3126.2799 -3126.2799 Loop time of 16.3693 on 1 procs for 1000 steps with 2000 atoms Performance: 5.278 ns/day, 4.547 hours/ns, 61.090 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.157 | 16.157 | 16.157 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033761 | 0.033761 | 0.033761 | 0.0 | 0.21 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.1647 | 0.1647 | 0.1647 | 0.0 | 1.01 Other | | 0.01372 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 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: 277656 ave 277656 max 277656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277656 Ave neighs/atom = 138.828 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8099.5294 -8099.5294 -8172.5194 -8172.5194 282.47917 282.47917 23393.169 23393.169 -3126.2799 -3126.2799 3000 -8100.4561 -8100.4561 -8165.8063 -8165.8063 252.91208 252.91208 23356.227 23356.227 18.140557 18.140557 Loop time of 16.2486 on 1 procs for 1000 steps with 2000 atoms Performance: 5.317 ns/day, 4.513 hours/ns, 61.544 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.017 | 16.017 | 16.017 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074477 | 0.074477 | 0.074477 | 0.0 | 0.46 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12387 | 0.12387 | 0.12387 | 0.0 | 0.76 Other | | 0.03331 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 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: 276566 ave 276566 max 276566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276566 Ave neighs/atom = 138.283 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8100.4561 -8100.4561 -8165.8063 -8165.8063 252.91208 252.91208 23356.227 23356.227 18.140557 18.140557 4000 -8098.8367 -8098.8367 -8169.6473 -8169.6473 274.04445 274.04445 23382.028 23382.028 -2020.2372 -2020.2372 Loop time of 15.5379 on 1 procs for 1000 steps with 2000 atoms Performance: 5.561 ns/day, 4.316 hours/ns, 64.359 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.368 | 15.368 | 15.368 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054125 | 0.054125 | 0.054125 | 0.0 | 0.35 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.10279 | 0.10279 | 0.10279 | 0.0 | 0.66 Other | | 0.01291 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 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: 277206 ave 277206 max 277206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277206 Ave neighs/atom = 138.603 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) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8098.8367 -8098.8367 -8169.6473 -8169.6473 274.04445 274.04445 23382.028 23382.028 -2020.2372 -2020.2372 5000 -8101.2871 -8101.2871 -8169.1609 -8169.1609 262.67869 262.67869 23363.083 23363.083 -306.33182 -306.33182 Loop time of 18.8451 on 1 procs for 1000 steps with 2000 atoms Performance: 4.585 ns/day, 5.235 hours/ns, 53.064 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 | 18.522 | 18.522 | 18.522 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11391 | 0.11391 | 0.11391 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16614 | 0.16614 | 0.16614 | 0.0 | 0.88 Other | | 0.04316 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 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: 276788 ave 276788 max 276788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276788 Ave neighs/atom = 138.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.858805786988, Press = 316.097171053753 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8101.2871 -8101.2871 -8169.1609 -8169.1609 262.67869 262.67869 23363.083 23363.083 -306.33182 -306.33182 6000 -8098.6066 -8098.6066 -8170.4441 -8170.4441 278.01859 278.01859 23369.812 23369.812 -979.42857 -979.42857 Loop time of 17.8442 on 1 procs for 1000 steps with 2000 atoms Performance: 4.842 ns/day, 4.957 hours/ns, 56.041 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.51 | 17.51 | 17.51 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073995 | 0.073995 | 0.073995 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22746 | 0.22746 | 0.22746 | 0.0 | 1.27 Other | | 0.03279 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 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: 276564 ave 276564 max 276564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276564 Ave neighs/atom = 138.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.225565234443, Press = 38.0965708816958 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8098.6066 -8098.6066 -8170.4441 -8170.4441 278.01859 278.01859 23369.812 23369.812 -979.42857 -979.42857 7000 -8102.6445 -8102.6445 -8173.6103 -8173.6103 274.64505 274.64505 23384.868 23384.868 -1993.8099 -1993.8099 Loop time of 17.5191 on 1 procs for 1000 steps with 2000 atoms Performance: 4.932 ns/day, 4.866 hours/ns, 57.080 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.225 | 17.225 | 17.225 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054202 | 0.054202 | 0.054202 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22723 | 0.22723 | 0.22723 | 0.0 | 1.30 Other | | 0.01313 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 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: 277050 ave 277050 max 277050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277050 Ave neighs/atom = 138.525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.059219339836, Press = -0.9682172765584 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8085.1128 -8085.1128 -8164.0522 -8164.0522 305.50357 305.50357 23379.438 23379.438 -895.73708 -895.73708 8000 -8077.239 -8077.239 -8159.8458 -8159.8458 319.69652 319.69652 23350.444 23350.444 1163.5955 1163.5955 Loop time of 18.4715 on 1 procs for 1000 steps with 2000 atoms Performance: 4.677 ns/day, 5.131 hours/ns, 54.137 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.144 | 18.144 | 18.144 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055233 | 0.055233 | 0.055233 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23013 | 0.23013 | 0.23013 | 0.0 | 1.25 Other | | 0.04176 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 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: 277068 ave 277068 max 277068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277068 Ave neighs/atom = 138.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.712642513397, Press = -29.4190144957762 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8077.239 -8077.239 -8159.8458 -8159.8458 319.69652 319.69652 23350.444 23350.444 1163.5955 1163.5955 9000 -8078.1891 -8078.1891 -8160.2514 -8160.2514 317.58937 317.58937 23405.156 23405.156 -2024.2351 -2024.2351 Loop time of 18.4517 on 1 procs for 1000 steps with 2000 atoms Performance: 4.683 ns/day, 5.125 hours/ns, 54.196 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.162 | 18.162 | 18.162 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14724 | 0.14724 | 0.14724 | 0.0 | 0.80 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.10972 | 0.10972 | 0.10972 | 0.0 | 0.59 Other | | 0.0324 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 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: 278346 ave 278346 max 278346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278346 Ave neighs/atom = 139.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.888688175432, Press = -29.427649179028 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8078.1891 -8078.1891 -8160.2514 -8160.2514 317.58937 317.58937 23405.156 23405.156 -2024.2351 -2024.2351 10000 -8078.5117 -8078.5117 -8159.4441 -8159.4441 313.2168 313.2168 23388.878 23388.878 -894.77392 -894.77392 Loop time of 18.1953 on 1 procs for 1000 steps with 2000 atoms Performance: 4.748 ns/day, 5.054 hours/ns, 54.959 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.827 | 17.827 | 17.827 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087779 | 0.087779 | 0.087779 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22685 | 0.22685 | 0.22685 | 0.0 | 1.25 Other | | 0.05346 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 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: 277166 ave 277166 max 277166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277166 Ave neighs/atom = 138.583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.258272369723, Press = -4.03092902815789 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8078.5117 -8078.5117 -8159.4441 -8159.4441 313.2168 313.2168 23388.878 23388.878 -894.77392 -894.77392 11000 -8078.8664 -8078.8664 -8159.1093 -8159.1093 310.54832 310.54832 23361.469 23361.469 892.55063 892.55063 Loop time of 16.6042 on 1 procs for 1000 steps with 2000 atoms Performance: 5.204 ns/day, 4.612 hours/ns, 60.226 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 | 16.379 | 16.379 | 16.379 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054587 | 0.054587 | 0.054587 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15727 | 0.15727 | 0.15727 | 0.0 | 0.95 Other | | 0.0136 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 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: 277390 ave 277390 max 277390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277390 Ave neighs/atom = 138.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.58092485825, Press = -13.4758673946882 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8078.8664 -8078.8664 -8159.1093 -8159.1093 310.54832 310.54832 23361.469 23361.469 892.55063 892.55063 12000 -8075.6439 -8075.6439 -8158.5122 -8158.5122 320.70863 320.70863 23415.057 23415.057 -2441.0219 -2441.0219 Loop time of 16.4168 on 1 procs for 1000 steps with 2000 atoms Performance: 5.263 ns/day, 4.560 hours/ns, 60.913 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 | 16.082 | 16.082 | 16.082 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054219 | 0.054219 | 0.054219 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24821 | 0.24821 | 0.24821 | 0.0 | 1.51 Other | | 0.03279 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 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: 278010 ave 278010 max 278010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278010 Ave neighs/atom = 139.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.696371300571, Press = -19.115027376553 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8075.6439 -8075.6439 -8158.5122 -8158.5122 320.70863 320.70863 23415.057 23415.057 -2441.0219 -2441.0219 13000 -8079.1962 -8079.1962 -8160.3834 -8160.3834 314.20309 314.20309 23403.5 23403.5 -2166.5337 -2166.5337 Loop time of 16.3161 on 1 procs for 1000 steps with 2000 atoms Performance: 5.295 ns/day, 4.532 hours/ns, 61.289 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.023 | 16.023 | 16.023 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074418 | 0.074418 | 0.074418 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14614 | 0.14614 | 0.14614 | 0.0 | 0.90 Other | | 0.07288 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 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: 276740 ave 276740 max 276740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276740 Ave neighs/atom = 138.37 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.849979947045, Press = 4.18362291601268 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8079.1962 -8079.1962 -8160.3834 -8160.3834 314.20309 314.20309 23403.5 23403.5 -2166.5337 -2166.5337 14000 -8077.8991 -8077.8991 -8159.3971 -8159.3971 315.40582 315.40582 23360.83 23360.83 1041.7557 1041.7557 Loop time of 16.2905 on 1 procs for 1000 steps with 2000 atoms Performance: 5.304 ns/day, 4.525 hours/ns, 61.386 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 | 16.036 | 16.036 | 16.036 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094204 | 0.094204 | 0.094204 | 0.0 | 0.58 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.14754 | 0.14754 | 0.14754 | 0.0 | 0.91 Other | | 0.01279 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 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: 277322 ave 277322 max 277322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277322 Ave neighs/atom = 138.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.689703462954, Press = -5.89832787816728 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8077.8991 -8077.8991 -8159.3971 -8159.3971 315.40582 315.40582 23360.83 23360.83 1041.7557 1041.7557 15000 -8079.1363 -8079.1363 -8159.9264 -8159.9264 312.66584 312.66584 23382.188 23382.188 -612.29932 -612.29932 Loop time of 16.2536 on 1 procs for 1000 steps with 2000 atoms Performance: 5.316 ns/day, 4.515 hours/ns, 61.525 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.889 | 15.889 | 15.889 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16402 | 0.16402 | 0.16402 | 0.0 | 1.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.16744 | 0.16744 | 0.16744 | 0.0 | 1.03 Other | | 0.03266 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 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: 277812 ave 277812 max 277812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277812 Ave neighs/atom = 138.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.457404408165, Press = -6.75779605865673 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8079.1363 -8079.1363 -8159.9264 -8159.9264 312.66584 312.66584 23382.188 23382.188 -612.29932 -612.29932 16000 -8074.1878 -8074.1878 -8158.0038 -8158.0038 324.37647 324.37647 23383.702 23383.702 -162.04954 -162.04954 Loop time of 16.2497 on 1 procs for 1000 steps with 2000 atoms Performance: 5.317 ns/day, 4.514 hours/ns, 61.540 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.926 | 15.926 | 15.926 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09396 | 0.09396 | 0.09396 | 0.0 | 0.58 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18663 | 0.18663 | 0.18663 | 0.0 | 1.15 Other | | 0.04284 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 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: 277510 ave 277510 max 277510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277510 Ave neighs/atom = 138.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.68124137358, Press = -0.495084053279087 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8074.1878 -8074.1878 -8158.0038 -8158.0038 324.37647 324.37647 23383.702 23383.702 -162.04954 -162.04954 17000 -8078.5279 -8078.5279 -8158.8517 -8158.8517 310.86131 310.86131 23330.615 23330.615 3227.5188 3227.5188 Loop time of 16.4947 on 1 procs for 1000 steps with 2000 atoms Performance: 5.238 ns/day, 4.582 hours/ns, 60.625 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.229 | 16.229 | 16.229 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055291 | 0.055291 | 0.055291 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17792 | 0.17792 | 0.17792 | 0.0 | 1.08 Other | | 0.03286 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 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: 277658 ave 277658 max 277658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277658 Ave neighs/atom = 138.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.773638231423, Press = -1.91554259885698 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8078.5279 -8078.5279 -8158.8517 -8158.8517 310.86131 310.86131 23330.615 23330.615 3227.5188 3227.5188 18000 -8078.5149 -8078.5149 -8158.7793 -8158.7793 310.63172 310.63172 23390.698 23390.698 -991.20373 -991.20373 Loop time of 16.2988 on 1 procs for 1000 steps with 2000 atoms Performance: 5.301 ns/day, 4.527 hours/ns, 61.354 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.004 | 16.004 | 16.004 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074318 | 0.074318 | 0.074318 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20761 | 0.20761 | 0.20761 | 0.0 | 1.27 Other | | 0.01318 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 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: 277968 ave 277968 max 277968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277968 Ave neighs/atom = 138.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.871171221228, Press = -13.4241836594125 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8078.5149 -8078.5149 -8158.7793 -8158.7793 310.63172 310.63172 23390.698 23390.698 -991.20373 -991.20373 19000 -8075.9997 -8075.9997 -8157.9983 -8157.9983 317.34284 317.34284 23391.34 23391.34 -829.23597 -829.23597 Loop time of 16.4298 on 1 procs for 1000 steps with 2000 atoms Performance: 5.259 ns/day, 4.564 hours/ns, 60.865 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.173 | 16.173 | 16.173 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074667 | 0.074667 | 0.074667 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16897 | 0.16897 | 0.16897 | 0.0 | 1.03 Other | | 0.01343 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 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: 277610 ave 277610 max 277610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277610 Ave neighs/atom = 138.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.873303948042, Press = -2.64955336216589 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8075.9997 -8075.9997 -8157.9983 -8157.9983 317.34284 317.34284 23391.34 23391.34 -829.23597 -829.23597 20000 -8078.7506 -8078.7506 -8158.6775 -8158.6775 309.32506 309.32506 23360.758 23360.758 943.02456 943.02456 Loop time of 16.3 on 1 procs for 1000 steps with 2000 atoms Performance: 5.301 ns/day, 4.528 hours/ns, 61.350 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.022 | 16.022 | 16.022 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053873 | 0.053873 | 0.053873 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17101 | 0.17101 | 0.17101 | 0.0 | 1.05 Other | | 0.05285 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 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: 277460 ave 277460 max 277460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277460 Ave neighs/atom = 138.73 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.890587320052, Press = -1.84440840593834 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8078.7506 -8078.7506 -8158.6775 -8158.6775 309.32506 309.32506 23360.758 23360.758 943.02456 943.02456 21000 -8078.64 -8078.64 -8156.8568 -8156.8568 302.70715 302.70715 23364.027 23364.027 1121.4311 1121.4311 Loop time of 16.3439 on 1 procs for 1000 steps with 2000 atoms Performance: 5.286 ns/day, 4.540 hours/ns, 61.185 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 | 16.119 | 16.119 | 16.119 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054933 | 0.054933 | 0.054933 | 0.0 | 0.34 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.15711 | 0.15711 | 0.15711 | 0.0 | 0.96 Other | | 0.01273 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 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: 277806 ave 277806 max 277806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277806 Ave neighs/atom = 138.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.079633863052, Press = -3.74320353851588 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8078.64 -8078.64 -8156.8568 -8156.8568 302.70715 302.70715 23364.027 23364.027 1121.4311 1121.4311 22000 -8073.1658 -8073.1658 -8157.2615 -8157.2615 325.45918 325.45918 23390.057 23390.057 -786.99261 -786.99261 Loop time of 15.9209 on 1 procs for 1000 steps with 2000 atoms Performance: 5.427 ns/day, 4.422 hours/ns, 62.811 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.696 | 15.696 | 15.696 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064153 | 0.064153 | 0.064153 | 0.0 | 0.40 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.12751 | 0.12751 | 0.12751 | 0.0 | 0.80 Other | | 0.03274 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 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: 278012 ave 278012 max 278012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278012 Ave neighs/atom = 139.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.189019105729, Press = -5.80203587231324 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8073.1658 -8073.1658 -8157.2615 -8157.2615 325.45918 325.45918 23390.057 23390.057 -786.99261 -786.99261 23000 -8080.1798 -8080.1798 -8160.0462 -8160.0462 309.09103 309.09103 23388.034 23388.034 -897.37633 -897.37633 Loop time of 15.8176 on 1 procs for 1000 steps with 2000 atoms Performance: 5.462 ns/day, 4.394 hours/ns, 63.221 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.502 | 15.502 | 15.502 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074466 | 0.074466 | 0.074466 | 0.0 | 0.47 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22796 | 0.22796 | 0.22796 | 0.0 | 1.44 Other | | 0.01325 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 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: 277634 ave 277634 max 277634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277634 Ave neighs/atom = 138.817 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.304999044174, Press = -1.78550479108669 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8080.1798 -8080.1798 -8160.0462 -8160.0462 309.09103 309.09103 23388.034 23388.034 -897.37633 -897.37633 24000 -8075.9372 -8075.9372 -8159.6191 -8159.6191 323.85779 323.85779 23349.74 23349.74 1918.0117 1918.0117 Loop time of 19.2659 on 1 procs for 1000 steps with 2000 atoms Performance: 4.485 ns/day, 5.352 hours/ns, 51.905 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.951 | 18.951 | 18.951 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13481 | 0.13481 | 0.13481 | 0.0 | 0.70 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16682 | 0.16682 | 0.16682 | 0.0 | 0.87 Other | | 0.01293 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 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: 277506 ave 277506 max 277506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277506 Ave neighs/atom = 138.753 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.378707752089, Press = -1.72237415123266 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8075.9372 -8075.9372 -8159.6191 -8159.6191 323.85779 323.85779 23349.74 23349.74 1918.0117 1918.0117 25000 -8081.5151 -8081.5151 -8158.3033 -8158.3033 297.17853 297.17853 23367.389 23367.389 168.96694 168.96694 Loop time of 18.061 on 1 procs for 1000 steps with 2000 atoms Performance: 4.784 ns/day, 5.017 hours/ns, 55.368 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.907 | 17.907 | 17.907 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03426 | 0.03426 | 0.03426 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1067 | 0.1067 | 0.1067 | 0.0 | 0.59 Other | | 0.01272 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 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: 277784 ave 277784 max 277784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277784 Ave neighs/atom = 138.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.340046205333, Press = -6.10213221665246 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8081.5151 -8081.5151 -8158.3033 -8158.3033 297.17853 297.17853 23367.389 23367.389 168.96694 168.96694 26000 -8077.2445 -8077.2445 -8159.1231 -8159.1231 316.87851 316.87851 23432.99 23432.99 -3682.6732 -3682.6732 Loop time of 18.9371 on 1 procs for 1000 steps with 2000 atoms Performance: 4.562 ns/day, 5.260 hours/ns, 52.806 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 | 18.579 | 18.579 | 18.579 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075294 | 0.075294 | 0.075294 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27021 | 0.27021 | 0.27021 | 0.0 | 1.43 Other | | 0.01307 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 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: 278052 ave 278052 max 278052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278052 Ave neighs/atom = 139.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.206815297245, Press = -2.0409953152252 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8077.2445 -8077.2445 -8159.1231 -8159.1231 316.87851 316.87851 23432.99 23432.99 -3682.6732 -3682.6732 27000 -8080.001 -8080.001 -8159.8683 -8159.8683 309.09457 309.09457 23345.181 23345.181 2108.2436 2108.2436 Loop time of 18.5098 on 1 procs for 1000 steps with 2000 atoms Performance: 4.668 ns/day, 5.142 hours/ns, 54.025 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.254 | 18.254 | 18.254 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073922 | 0.073922 | 0.073922 | 0.0 | 0.40 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.16757 | 0.16757 | 0.16757 | 0.0 | 0.91 Other | | 0.01408 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5423 ave 5423 max 5423 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: 276712 ave 276712 max 276712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276712 Ave neighs/atom = 138.356 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.220104617664, Press = -0.704926721689039 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8080.001 -8080.001 -8159.8683 -8159.8683 309.09457 309.09457 23345.181 23345.181 2108.2436 2108.2436 28000 -8076.2485 -8076.2485 -8158.1245 -8158.1245 316.86878 316.86878 23372.687 23372.687 338.36546 338.36546 Loop time of 18.6909 on 1 procs for 1000 steps with 2000 atoms Performance: 4.623 ns/day, 5.192 hours/ns, 53.502 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 | 18.321 | 18.321 | 18.321 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058338 | 0.058338 | 0.058338 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25851 | 0.25851 | 0.25851 | 0.0 | 1.38 Other | | 0.05292 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 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: 277642 ave 277642 max 277642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277642 Ave neighs/atom = 138.821 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.163639048902, Press = -2.3322664099286 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8076.2485 -8076.2485 -8158.1245 -8158.1245 316.86878 316.86878 23372.687 23372.687 338.36546 338.36546 29000 -8077.8082 -8077.8082 -8156.1673 -8156.1673 303.25781 303.25781 23361.151 23361.151 988.06214 988.06214 Loop time of 16.8673 on 1 procs for 1000 steps with 2000 atoms Performance: 5.122 ns/day, 4.685 hours/ns, 59.286 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.564 | 16.564 | 16.564 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11401 | 0.11401 | 0.11401 | 0.0 | 0.68 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.15693 | 0.15693 | 0.15693 | 0.0 | 0.93 Other | | 0.03275 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 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: 277910 ave 277910 max 277910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277910 Ave neighs/atom = 138.955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.158357693912, Press = -1.30005022729777 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8077.8082 -8077.8082 -8156.1673 -8156.1673 303.25781 303.25781 23361.151 23361.151 988.06214 988.06214 30000 -8075.9326 -8075.9326 -8158.526 -8158.526 319.64501 319.64501 23376.714 23376.714 223.0572 223.0572 Loop time of 18.3582 on 1 procs for 1000 steps with 2000 atoms Performance: 4.706 ns/day, 5.099 hours/ns, 54.472 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 | 17.982 | 17.982 | 17.982 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054231 | 0.054231 | 0.054231 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.28863 | 0.28863 | 0.28863 | 0.0 | 1.57 Other | | 0.03339 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 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: 278012 ave 278012 max 278012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278012 Ave neighs/atom = 139.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.285946004964, Press = -3.58561383809829 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8075.9326 -8075.9326 -8158.526 -8158.526 319.64501 319.64501 23376.714 23376.714 223.0572 223.0572 31000 -8078.9916 -8078.9916 -8160.995 -8160.995 317.36179 317.36179 23402.257 23402.257 -1681.8083 -1681.8083 Loop time of 17.8911 on 1 procs for 1000 steps with 2000 atoms Performance: 4.829 ns/day, 4.970 hours/ns, 55.894 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.557 | 17.557 | 17.557 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094272 | 0.094272 | 0.094272 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22698 | 0.22698 | 0.22698 | 0.0 | 1.27 Other | | 0.01271 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 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: 277674 ave 277674 max 277674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277674 Ave neighs/atom = 138.837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.291878675435, Press = -1.11597624269974 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8078.9916 -8078.9916 -8160.995 -8160.995 317.36179 317.36179 23402.257 23402.257 -1681.8083 -1681.8083 32000 -8074.3644 -8074.3644 -8157.5135 -8157.5135 321.79574 321.79574 23348.482 23348.482 2422.1245 2422.1245 Loop time of 17.6196 on 1 procs for 1000 steps with 2000 atoms Performance: 4.904 ns/day, 4.894 hours/ns, 56.755 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.283 | 17.283 | 17.283 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11517 | 0.11517 | 0.11517 | 0.0 | 0.65 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.18841 | 0.18841 | 0.18841 | 0.0 | 1.07 Other | | 0.03278 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 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: 277076 ave 277076 max 277076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277076 Ave neighs/atom = 138.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.387164993804, Press = -1.47984882853319 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8074.3644 -8074.3644 -8157.5135 -8157.5135 321.79574 321.79574 23348.482 23348.482 2422.1245 2422.1245 33000 -8077.9148 -8077.9148 -8158.3318 -8158.3318 311.22237 311.22237 23384.712 23384.712 -290.51378 -290.51378 Loop time of 18.5738 on 1 procs for 1000 steps with 2000 atoms Performance: 4.652 ns/day, 5.159 hours/ns, 53.839 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 | 18.256 | 18.256 | 18.256 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034579 | 0.034579 | 0.034579 | 0.0 | 0.19 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24942 | 0.24942 | 0.24942 | 0.0 | 1.34 Other | | 0.03329 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 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: 277982 ave 277982 max 277982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277982 Ave neighs/atom = 138.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.38204767279, Press = -4.49284397887764 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8077.9148 -8077.9148 -8158.3318 -8158.3318 311.22237 311.22237 23384.712 23384.712 -290.51378 -290.51378 34000 -8077.8063 -8077.8063 -8159.7748 -8159.7748 317.22662 317.22662 23395.245 23395.245 -1158.7808 -1158.7808 Loop time of 18.0228 on 1 procs for 1000 steps with 2000 atoms Performance: 4.794 ns/day, 5.006 hours/ns, 55.485 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.665 | 17.665 | 17.665 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13487 | 0.13487 | 0.13487 | 0.0 | 0.75 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18965 | 0.18965 | 0.18965 | 0.0 | 1.05 Other | | 0.03338 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 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: 277570 ave 277570 max 277570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277570 Ave neighs/atom = 138.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.419843218696, Press = -0.78447290510224 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8077.8063 -8077.8063 -8159.7748 -8159.7748 317.22662 317.22662 23395.245 23395.245 -1158.7808 -1158.7808 35000 -8073.6642 -8073.6642 -8156.7183 -8156.7183 321.428 321.428 23315.277 23315.277 4506.2154 4506.2154 Loop time of 17.3767 on 1 procs for 1000 steps with 2000 atoms Performance: 4.972 ns/day, 4.827 hours/ns, 57.548 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.064 | 17.064 | 17.064 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073835 | 0.073835 | 0.073835 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20619 | 0.20619 | 0.20619 | 0.0 | 1.19 Other | | 0.03282 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 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: 277492 ave 277492 max 277492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277492 Ave neighs/atom = 138.746 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.429459932941, Press = 0.464360938960817 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8073.6642 -8073.6642 -8156.7183 -8156.7183 321.428 321.428 23315.277 23315.277 4506.2154 4506.2154 36000 -8079.1254 -8079.1254 -8158.7249 -8158.7249 308.05821 308.05821 23381.537 23381.537 -417.25312 -417.25312 Loop time of 16.6582 on 1 procs for 1000 steps with 2000 atoms Performance: 5.187 ns/day, 4.627 hours/ns, 60.030 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.455 | 16.455 | 16.455 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054068 | 0.054068 | 0.054068 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11634 | 0.11634 | 0.11634 | 0.0 | 0.70 Other | | 0.03283 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 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: 278552 ave 278552 max 278552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278552 Ave neighs/atom = 139.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.517091228242, Press = -4.97997852103936 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8079.1254 -8079.1254 -8158.7249 -8158.7249 308.05821 308.05821 23381.537 23381.537 -417.25312 -417.25312 37000 -8076.9915 -8076.9915 -8157.8853 -8157.8853 313.06732 313.06732 23406.749 23406.749 -1907.8366 -1907.8366 Loop time of 17.5009 on 1 procs for 1000 steps with 2000 atoms Performance: 4.937 ns/day, 4.861 hours/ns, 57.140 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.197 | 17.197 | 17.197 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073705 | 0.073705 | 0.073705 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19746 | 0.19746 | 0.19746 | 0.0 | 1.13 Other | | 0.03295 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 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: 277522 ave 277522 max 277522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277522 Ave neighs/atom = 138.761 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.487098980973, Press = -0.961589593841407 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8076.9915 -8076.9915 -8157.8853 -8157.8853 313.06732 313.06732 23406.749 23406.749 -1907.8366 -1907.8366 38000 -8077.7494 -8077.7494 -8157.452 -8157.452 308.45703 308.45703 23350.52 23350.52 1847.9754 1847.9754 Loop time of 18.3065 on 1 procs for 1000 steps with 2000 atoms Performance: 4.720 ns/day, 5.085 hours/ns, 54.625 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.968 | 17.968 | 17.968 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034002 | 0.034002 | 0.034002 | 0.0 | 0.19 Output | 0.020074 | 0.020074 | 0.020074 | 0.0 | 0.11 Modify | 0.23162 | 0.23162 | 0.23162 | 0.0 | 1.27 Other | | 0.05292 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 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: 277340 ave 277340 max 277340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277340 Ave neighs/atom = 138.67 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.573200415417, Press = -0.907063360800384 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8077.7494 -8077.7494 -8157.452 -8157.452 308.45703 308.45703 23350.52 23350.52 1847.9754 1847.9754 39000 -8076.4848 -8076.4848 -8157.8719 -8157.8719 314.97645 314.97645 23383.817 23383.817 -315.92277 -315.92277 Loop time of 17.8422 on 1 procs for 1000 steps with 2000 atoms Performance: 4.842 ns/day, 4.956 hours/ns, 56.047 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.492 | 17.492 | 17.492 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10904 | 0.10904 | 0.10904 | 0.0 | 0.61 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22859 | 0.22859 | 0.22859 | 0.0 | 1.28 Other | | 0.01275 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 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: 278100 ave 278100 max 278100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278100 Ave neighs/atom = 139.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.59768948655, Press = -2.85267154778771 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8076.4848 -8076.4848 -8157.8719 -8157.8719 314.97645 314.97645 23383.817 23383.817 -315.92277 -315.92277 40000 -8077.7675 -8077.7675 -8159.619 -8159.619 316.77376 316.77376 23409.248 23409.248 -2212.4629 -2212.4629 Loop time of 18.3854 on 1 procs for 1000 steps with 2000 atoms Performance: 4.699 ns/day, 5.107 hours/ns, 54.391 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 | 18.141 | 18.141 | 18.141 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034044 | 0.034044 | 0.034044 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19694 | 0.19694 | 0.19694 | 0.0 | 1.07 Other | | 0.013 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 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: 277386 ave 277386 max 277386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277386 Ave neighs/atom = 138.693 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.657574972091, Press = -1.04378901086207 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8077.7675 -8077.7675 -8159.619 -8159.619 316.77376 316.77376 23409.248 23409.248 -2212.4629 -2212.4629 41000 -8077.0514 -8077.0514 -8160.9115 -8160.9115 324.54697 324.54697 23302.686 23302.686 4970.012 4970.012 Loop time of 18.5274 on 1 procs for 1000 steps with 2000 atoms Performance: 4.663 ns/day, 5.147 hours/ns, 53.974 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.294 | 18.294 | 18.294 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073886 | 0.073886 | 0.073886 | 0.0 | 0.40 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14649 | 0.14649 | 0.14649 | 0.0 | 0.79 Other | | 0.01273 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 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: 277310 ave 277310 max 277310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277310 Ave neighs/atom = 138.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.630609220412, Press = 1.74924940865043 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8077.0514 -8077.0514 -8160.9115 -8160.9115 324.54697 324.54697 23302.686 23302.686 4970.012 4970.012 42000 -8080.3335 -8080.3335 -8160.9377 -8160.9377 311.94662 311.94662 23376.044 23376.044 68.415382 68.415382 Loop time of 17.8388 on 1 procs for 1000 steps with 2000 atoms Performance: 4.843 ns/day, 4.955 hours/ns, 56.058 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.505 | 17.505 | 17.505 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034296 | 0.034296 | 0.034296 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24655 | 0.24655 | 0.24655 | 0.0 | 1.38 Other | | 0.05312 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 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: 278362 ave 278362 max 278362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278362 Ave neighs/atom = 139.181 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.619669427759, Press = -3.81787730290494 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8080.3335 -8080.3335 -8160.9377 -8160.9377 311.94662 311.94662 23376.044 23376.044 68.415382 68.415382 43000 -8077.5455 -8077.5455 -8157.7624 -8157.7624 310.44757 310.44757 23401.663 23401.663 -1371.8956 -1371.8956 Loop time of 18.1346 on 1 procs for 1000 steps with 2000 atoms Performance: 4.764 ns/day, 5.037 hours/ns, 55.143 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.857 | 17.857 | 17.857 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054454 | 0.054454 | 0.054454 | 0.0 | 0.30 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20972 | 0.20972 | 0.20972 | 0.0 | 1.16 Other | | 0.01303 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 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: 277390 ave 277390 max 277390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277390 Ave neighs/atom = 138.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.544574273289, Press = -0.67947021707576 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8077.5455 -8077.5455 -8157.7624 -8157.7624 310.44757 310.44757 23401.663 23401.663 -1371.8956 -1371.8956 44000 -8082.0396 -8082.0396 -8159.9888 -8159.9888 301.67124 301.67124 23345.326 23345.326 2008.9183 2008.9183 Loop time of 17.5481 on 1 procs for 1000 steps with 2000 atoms Performance: 4.924 ns/day, 4.874 hours/ns, 56.986 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.354 | 17.354 | 17.354 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073921 | 0.073921 | 0.073921 | 0.0 | 0.42 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.10736 | 0.10736 | 0.10736 | 0.0 | 0.61 Other | | 0.01275 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 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: 277426 ave 277426 max 277426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277426 Ave neighs/atom = 138.713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.49722465691, Press = 0.0540179898947521 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8082.0396 -8082.0396 -8159.9888 -8159.9888 301.67124 301.67124 23345.326 23345.326 2008.9183 2008.9183 45000 -8078.1304 -8078.1304 -8158.8348 -8158.8348 312.33464 312.33464 23370.563 23370.563 436.31424 436.31424 Loop time of 17.8043 on 1 procs for 1000 steps with 2000 atoms Performance: 4.853 ns/day, 4.946 hours/ns, 56.166 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.53 | 17.53 | 17.53 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084942 | 0.084942 | 0.084942 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14646 | 0.14646 | 0.14646 | 0.0 | 0.82 Other | | 0.04272 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 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: 277902 ave 277902 max 277902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277902 Ave neighs/atom = 138.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.450897167495, Press = -2.43454727605538 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8078.1304 -8078.1304 -8158.8348 -8158.8348 312.33464 312.33464 23370.563 23370.563 436.31424 436.31424 46000 -8078.4624 -8078.4624 -8160.5202 -8160.5202 317.57201 317.57201 23388.157 23388.157 -883.60322 -883.60322 Loop time of 17.1973 on 1 procs for 1000 steps with 2000 atoms Performance: 5.024 ns/day, 4.777 hours/ns, 58.149 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.965 | 16.965 | 16.965 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093517 | 0.093517 | 0.093517 | 0.0 | 0.54 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.10646 | 0.10646 | 0.10646 | 0.0 | 0.62 Other | | 0.03268 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 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: 277846 ave 277846 max 277846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277846 Ave neighs/atom = 138.923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.473132882861, Press = -1.21978823397397 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8078.4624 -8078.4624 -8160.5202 -8160.5202 317.57201 317.57201 23388.157 23388.157 -883.60322 -883.60322 47000 -8073.5215 -8073.5215 -8156.4678 -8156.4678 321.01073 321.01073 23363.156 23363.156 1086.6333 1086.6333 Loop time of 16.9856 on 1 procs for 1000 steps with 2000 atoms Performance: 5.087 ns/day, 4.718 hours/ns, 58.873 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.689 | 16.689 | 16.689 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074287 | 0.074287 | 0.074287 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20901 | 0.20901 | 0.20901 | 0.0 | 1.23 Other | | 0.01307 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 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: 277204 ave 277204 max 277204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277204 Ave neighs/atom = 138.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.505429303956, Press = -0.68083102966272 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8073.5215 -8073.5215 -8156.4678 -8156.4678 321.01073 321.01073 23363.156 23363.156 1086.6333 1086.6333 48000 -8079.6348 -8079.6348 -8160.8896 -8160.8896 314.46447 314.46447 23375.205 23375.205 157.10887 157.10887 Loop time of 17.156 on 1 procs for 1000 steps with 2000 atoms Performance: 5.036 ns/day, 4.766 hours/ns, 58.289 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.799 | 16.799 | 16.799 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075736 | 0.075736 | 0.075736 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2671 | 0.2671 | 0.2671 | 0.0 | 1.56 Other | | 0.01388 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 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: 277850 ave 277850 max 277850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277850 Ave neighs/atom = 138.925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.538362966829, Press = -1.37800632786894 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8079.6348 -8079.6348 -8160.8896 -8160.8896 314.46447 314.46447 23375.205 23375.205 157.10887 157.10887 49000 -8074.7468 -8074.7468 -8158.3672 -8158.3672 323.61976 323.61976 23384.078 23384.078 -727.75835 -727.75835 Loop time of 17.5759 on 1 procs for 1000 steps with 2000 atoms Performance: 4.916 ns/day, 4.882 hours/ns, 56.896 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.227 | 17.227 | 17.227 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095646 | 0.095646 | 0.095646 | 0.0 | 0.54 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21975 | 0.21975 | 0.21975 | 0.0 | 1.25 Other | | 0.03362 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 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: 277366 ave 277366 max 277366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277366 Ave neighs/atom = 138.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.567551153116, Press = -1.96963109657636 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8074.7468 -8074.7468 -8158.3672 -8158.3672 323.61976 323.61976 23384.078 23384.078 -727.75835 -727.75835 50000 -8078.826 -8078.826 -8159.5589 -8159.5589 312.44472 312.44472 23407.558 23407.558 -2183.9831 -2183.9831 Loop time of 17.6733 on 1 procs for 1000 steps with 2000 atoms Performance: 4.889 ns/day, 4.909 hours/ns, 56.583 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 | 17.421 | 17.421 | 17.421 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064885 | 0.064885 | 0.064885 | 0.0 | 0.37 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17354 | 0.17354 | 0.17354 | 0.0 | 0.98 Other | | 0.01338 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 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: 277750 ave 277750 max 277750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277750 Ave neighs/atom = 138.875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.631596616326, Press = -1.50015371367935 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8078.826 -8078.826 -8159.5589 -8159.5589 312.44472 312.44472 23407.558 23407.558 -2183.9831 -2183.9831 51000 -8075.4054 -8075.4054 -8158.5834 -8158.5834 321.90754 321.90754 23370.028 23370.028 697.68401 697.68401 Loop time of 16.8953 on 1 procs for 1000 steps with 2000 atoms Performance: 5.114 ns/day, 4.693 hours/ns, 59.188 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.739 | 16.739 | 16.739 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03511 | 0.03511 | 0.03511 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10803 | 0.10803 | 0.10803 | 0.0 | 0.64 Other | | 0.01317 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 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: 277140 ave 277140 max 277140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277140 Ave neighs/atom = 138.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.635167252483, Press = 0.589433265398708 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8075.4054 -8075.4054 -8158.5834 -8158.5834 321.90754 321.90754 23370.028 23370.028 697.68401 697.68401 52000 -8079.9671 -8079.9671 -8158.4714 -8158.4714 303.81975 303.81975 23317.441 23317.441 4208.0702 4208.0702 Loop time of 17.0629 on 1 procs for 1000 steps with 2000 atoms Performance: 5.064 ns/day, 4.740 hours/ns, 58.607 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.715 | 16.715 | 16.715 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095722 | 0.095722 | 0.095722 | 0.0 | 0.56 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23942 | 0.23942 | 0.23942 | 0.0 | 1.40 Other | | 0.01316 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 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: 277856 ave 277856 max 277856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277856 Ave neighs/atom = 138.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.676571390378, Press = -2.85046903007454 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8079.9671 -8079.9671 -8158.4714 -8158.4714 303.81975 303.81975 23317.441 23317.441 4208.0702 4208.0702 53000 -8076.6462 -8076.6462 -8157.961 -8157.961 314.69647 314.69647 23416.098 23416.098 -2578.4838 -2578.4838 Loop time of 16.3022 on 1 procs for 1000 steps with 2000 atoms Performance: 5.300 ns/day, 4.528 hours/ns, 61.342 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.007 | 16.007 | 16.007 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095146 | 0.095146 | 0.095146 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16729 | 0.16729 | 0.16729 | 0.0 | 1.03 Other | | 0.03303 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 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: 278328 ave 278328 max 278328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278328 Ave neighs/atom = 139.164 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.679120696189, Press = -1.6836941830758 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8076.6462 -8076.6462 -8157.961 -8157.961 314.69647 314.69647 23416.098 23416.098 -2578.4838 -2578.4838 54000 -8079.6193 -8079.6193 -8162.3789 -8162.3789 320.28826 320.28826 23380.293 23380.293 -457.82884 -457.82884 Loop time of 16.6468 on 1 procs for 1000 steps with 2000 atoms Performance: 5.190 ns/day, 4.624 hours/ns, 60.072 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.318 | 16.318 | 16.318 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037235 | 0.037235 | 0.037235 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23825 | 0.23825 | 0.23825 | 0.0 | 1.43 Other | | 0.05323 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 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: 277062 ave 277062 max 277062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277062 Ave neighs/atom = 138.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.671796601777, Press = -0.0623652237178849 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8079.6193 -8079.6193 -8162.3789 -8162.3789 320.28826 320.28826 23380.293 23380.293 -457.82884 -457.82884 55000 -8076.2142 -8076.2142 -8156.7824 -8156.7824 311.8072 311.8072 23342.713 23342.713 2379.081 2379.081 Loop time of 17.0597 on 1 procs for 1000 steps with 2000 atoms Performance: 5.065 ns/day, 4.739 hours/ns, 58.618 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 | 16.699 | 16.699 | 16.699 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13588 | 0.13588 | 0.13588 | 0.0 | 0.80 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19052 | 0.19052 | 0.19052 | 0.0 | 1.12 Other | | 0.03391 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 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: 277440 ave 277440 max 277440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277440 Ave neighs/atom = 138.72 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.644786735876, Press = -1.20736148463335 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8076.2142 -8076.2142 -8156.7824 -8156.7824 311.8072 311.8072 23342.713 23342.713 2379.081 2379.081 56000 -8083.1102 -8083.1102 -8162.4197 -8162.4197 306.93603 306.93603 23390.288 23390.288 -1368.6035 -1368.6035 Loop time of 16.8972 on 1 procs for 1000 steps with 2000 atoms Performance: 5.113 ns/day, 4.694 hours/ns, 59.181 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.647 | 16.647 | 16.647 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1357 | 0.1357 | 0.1357 | 0.0 | 0.80 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.099575 | 0.099575 | 0.099575 | 0.0 | 0.59 Other | | 0.01445 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 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: 278088 ave 278088 max 278088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278088 Ave neighs/atom = 139.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.592363521962, Press = -0.873943328513586 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8083.1102 -8083.1102 -8162.4197 -8162.4197 306.93603 306.93603 23390.288 23390.288 -1368.6035 -1368.6035 57000 -8076.1796 -8076.1796 -8158.6274 -8158.6274 319.08144 319.08144 23420.499 23420.499 -2744.2565 -2744.2565 Loop time of 16.8784 on 1 procs for 1000 steps with 2000 atoms Performance: 5.119 ns/day, 4.688 hours/ns, 59.247 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.661 | 16.661 | 16.661 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055412 | 0.055412 | 0.055412 | 0.0 | 0.33 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.14842 | 0.14842 | 0.14842 | 0.0 | 0.88 Other | | 0.01306 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 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: 277324 ave 277324 max 277324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277324 Ave neighs/atom = 138.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.570120039472, Press = -0.0966334476572168 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8076.1796 -8076.1796 -8158.6274 -8158.6274 319.08144 319.08144 23420.499 23420.499 -2744.2565 -2744.2565 58000 -8079.4867 -8079.4867 -8160.839 -8160.839 314.84186 314.84186 23324.144 23324.144 3544.8875 3544.8875 Loop time of 16.6918 on 1 procs for 1000 steps with 2000 atoms Performance: 5.176 ns/day, 4.637 hours/ns, 59.910 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.452 | 16.452 | 16.452 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11511 | 0.11511 | 0.11511 | 0.0 | 0.69 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11136 | 0.11136 | 0.11136 | 0.0 | 0.67 Other | | 0.01337 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 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: 277186 ave 277186 max 277186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277186 Ave neighs/atom = 138.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.52278634598, Press = 0.269084646889944 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8079.4867 -8079.4867 -8160.839 -8160.839 314.84186 314.84186 23324.144 23324.144 3544.8875 3544.8875 59000 -8075.6621 -8075.6621 -8158.7367 -8158.7367 321.5072 321.5072 23361.296 23361.296 1166.1239 1166.1239 Loop time of 16.8953 on 1 procs for 1000 steps with 2000 atoms Performance: 5.114 ns/day, 4.693 hours/ns, 59.188 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.656 | 16.656 | 16.656 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075268 | 0.075268 | 0.075268 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15 | 0.15 | 0.15 | 0.0 | 0.89 Other | | 0.01365 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 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: 278010 ave 278010 max 278010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278010 Ave neighs/atom = 139.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.487066975659, Press = -2.1750298184545 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8075.6621 -8075.6621 -8158.7367 -8158.7367 321.5072 321.5072 23361.296 23361.296 1166.1239 1166.1239 60000 -8077.7212 -8077.7212 -8157.0788 -8157.0788 307.12241 307.12241 23399.335 23399.335 -1465.6519 -1465.6519 Loop time of 16.3935 on 1 procs for 1000 steps with 2000 atoms Performance: 5.270 ns/day, 4.554 hours/ns, 61.000 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 | 16.137 | 16.137 | 16.137 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055299 | 0.055299 | 0.055299 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16848 | 0.16848 | 0.16848 | 0.0 | 1.03 Other | | 0.0332 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 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: 277828 ave 277828 max 277828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277828 Ave neighs/atom = 138.914 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.532627854019, Press = -0.66867482620541 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8077.7212 -8077.7212 -8157.0788 -8157.0788 307.12241 307.12241 23399.335 23399.335 -1465.6519 -1465.6519 61000 -8075.8821 -8075.8821 -8156.8151 -8156.8151 313.21895 313.21895 23361.634 23361.634 1102.3384 1102.3384 Loop time of 16.4423 on 1 procs for 1000 steps with 2000 atoms Performance: 5.255 ns/day, 4.567 hours/ns, 60.819 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.206 | 16.206 | 16.206 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034664 | 0.034664 | 0.034664 | 0.0 | 0.21 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.18873 | 0.18873 | 0.18873 | 0.0 | 1.15 Other | | 0.01323 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 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: 277556 ave 277556 max 277556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277556 Ave neighs/atom = 138.778 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.537124828334, Press = -0.0595633610489131 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8075.8821 -8075.8821 -8156.8151 -8156.8151 313.21895 313.21895 23361.634 23361.634 1102.3384 1102.3384 62000 -8078.9426 -8078.9426 -8162.047 -8162.047 321.6225 321.6225 23377.388 23377.388 -193.93158 -193.93158 Loop time of 15.8645 on 1 procs for 1000 steps with 2000 atoms Performance: 5.446 ns/day, 4.407 hours/ns, 63.034 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.53 | 15.53 | 15.53 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074028 | 0.074028 | 0.074028 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24776 | 0.24776 | 0.24776 | 0.0 | 1.56 Other | | 0.01266 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 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: 278014 ave 278014 max 278014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278014 Ave neighs/atom = 139.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.55373308093, Press = -1.55493196326909 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8078.9426 -8078.9426 -8162.047 -8162.047 321.6225 321.6225 23377.388 23377.388 -193.93158 -193.93158 63000 -8078.0244 -8078.0244 -8159.1646 -8159.1646 314.02102 314.02102 23409.689 23409.689 -2051.5421 -2051.5421 Loop time of 14.5165 on 1 procs for 1000 steps with 2000 atoms Performance: 5.952 ns/day, 4.032 hours/ns, 68.887 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.299 | 14.299 | 14.299 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05408 | 0.05408 | 0.05408 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12741 | 0.12741 | 0.12741 | 0.0 | 0.88 Other | | 0.03582 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 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: 277554 ave 277554 max 277554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277554 Ave neighs/atom = 138.777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.514594187586, Press = -0.913711488711501 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8078.0244 -8078.0244 -8159.1646 -8159.1646 314.02102 314.02102 23409.689 23409.689 -2051.5421 -2051.5421 64000 -8083.3023 -8083.3023 -8161.1938 -8161.1938 301.4482 301.4482 23343.71 23343.71 1560.5436 1560.5436 Loop time of 13.2588 on 1 procs for 1000 steps with 2000 atoms Performance: 6.516 ns/day, 3.683 hours/ns, 75.422 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.041 | 13.041 | 13.041 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053922 | 0.053922 | 0.053922 | 0.0 | 0.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13066 | 0.13066 | 0.13066 | 0.0 | 0.99 Other | | 0.03269 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 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: 277286 ave 277286 max 277286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277286 Ave neighs/atom = 138.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.485815897364, Press = 0.656841862733932 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8083.3023 -8083.3023 -8161.1938 -8161.1938 301.4482 301.4482 23343.71 23343.71 1560.5436 1560.5436 65000 -8077.4474 -8077.4474 -8158.2225 -8158.2225 312.60791 312.60791 23351.713 23351.713 1862.4124 1862.4124 Loop time of 13.9951 on 1 procs for 1000 steps with 2000 atoms Performance: 6.174 ns/day, 3.888 hours/ns, 71.454 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.78 | 13.78 | 13.78 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054459 | 0.054459 | 0.054459 | 0.0 | 0.39 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12757 | 0.12757 | 0.12757 | 0.0 | 0.91 Other | | 0.03306 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 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: 277882 ave 277882 max 277882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277882 Ave neighs/atom = 138.941 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.430925239325, Press = -1.74867326627542 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8077.4474 -8077.4474 -8158.2225 -8158.2225 312.60791 312.60791 23351.713 23351.713 1862.4124 1862.4124 66000 -8081.848 -8081.848 -8162.1573 -8162.1573 310.8051 310.8051 23385.346 23385.346 -1048.6503 -1048.6503 Loop time of 14.7056 on 1 procs for 1000 steps with 2000 atoms Performance: 5.875 ns/day, 4.085 hours/ns, 68.001 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.423 | 14.423 | 14.423 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063961 | 0.063961 | 0.063961 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18627 | 0.18627 | 0.18627 | 0.0 | 1.27 Other | | 0.0325 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 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: 278032 ave 278032 max 278032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278032 Ave neighs/atom = 139.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.39943451556, Press = -0.735324422163845 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8081.848 -8081.848 -8162.1573 -8162.1573 310.8051 310.8051 23385.346 23385.346 -1048.6503 -1048.6503 67000 -8077.5426 -8077.5426 -8158.6007 -8158.6007 313.70295 313.70295 23372.015 23372.015 466.64741 466.64741 Loop time of 13.7001 on 1 procs for 1000 steps with 2000 atoms Performance: 6.307 ns/day, 3.806 hours/ns, 72.992 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.425 | 13.425 | 13.425 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074074 | 0.074074 | 0.074074 | 0.0 | 0.54 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18764 | 0.18764 | 0.18764 | 0.0 | 1.37 Other | | 0.01334 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 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: 277394 ave 277394 max 277394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277394 Ave neighs/atom = 138.697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.361116037865, Press = -0.63201650789046 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8077.5426 -8077.5426 -8158.6007 -8158.6007 313.70295 313.70295 23372.015 23372.015 466.64741 466.64741 68000 -8079.67 -8079.67 -8159.2745 -8159.2745 308.07793 308.07793 23357.587 23357.587 1144.3233 1144.3233 Loop time of 13.2022 on 1 procs for 1000 steps with 2000 atoms Performance: 6.544 ns/day, 3.667 hours/ns, 75.745 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.007 | 13.007 | 13.007 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034249 | 0.034249 | 0.034249 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14792 | 0.14792 | 0.14792 | 0.0 | 1.12 Other | | 0.0129 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 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: 277522 ave 277522 max 277522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277522 Ave neighs/atom = 138.761 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.347127685485, Press = -1.20923756685651 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8079.67 -8079.67 -8159.2745 -8159.2745 308.07793 308.07793 23357.587 23357.587 1144.3233 1144.3233 69000 -8075.3505 -8075.3505 -8157.6651 -8157.6651 318.566 318.566 23434.516 23434.516 -3882.9106 -3882.9106 Loop time of 11.6751 on 1 procs for 1000 steps with 2000 atoms Performance: 7.400 ns/day, 3.243 hours/ns, 85.652 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.487 | 11.487 | 11.487 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034488 | 0.034488 | 0.034488 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12063 | 0.12063 | 0.12063 | 0.0 | 1.03 Other | | 0.03295 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 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: 278038 ave 278038 max 278038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278038 Ave neighs/atom = 139.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.361230441421, Press = -1.49574012056095 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8075.3505 -8075.3505 -8157.6651 -8157.6651 318.566 318.566 23434.516 23434.516 -3882.9106 -3882.9106 70000 -8078.4078 -8078.4078 -8160.1099 -8160.1099 316.19559 316.19559 23375.872 23375.872 286.59885 286.59885 Loop time of 14.2353 on 1 procs for 1000 steps with 2000 atoms Performance: 6.069 ns/day, 3.954 hours/ns, 70.248 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.079 | 14.079 | 14.079 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034646 | 0.034646 | 0.034646 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10884 | 0.10884 | 0.10884 | 0.0 | 0.76 Other | | 0.01295 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 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: 276990 ave 276990 max 276990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276990 Ave neighs/atom = 138.495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.380119868797, Press = 1.49623334826181 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8078.4078 -8078.4078 -8160.1099 -8160.1099 316.19559 316.19559 23375.872 23375.872 286.59885 286.59885 71000 -8076.8177 -8076.8177 -8159.5017 -8159.5017 319.99553 319.99553 23346.9 23346.9 2255.8802 2255.8802 Loop time of 12.7589 on 1 procs for 1000 steps with 2000 atoms Performance: 6.772 ns/day, 3.544 hours/ns, 78.376 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.585 | 12.585 | 12.585 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05386 | 0.05386 | 0.05386 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10753 | 0.10753 | 0.10753 | 0.0 | 0.84 Other | | 0.01269 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 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: 277502 ave 277502 max 277502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277502 Ave neighs/atom = 138.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.41908327384, Press = -1.22332197131306 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8076.8177 -8076.8177 -8159.5017 -8159.5017 319.99553 319.99553 23346.9 23346.9 2255.8802 2255.8802 72000 -8076.2431 -8076.2431 -8158.5399 -8158.5399 318.49714 318.49714 23408.233 23408.233 -1926.375 -1926.375 Loop time of 11.878 on 1 procs for 1000 steps with 2000 atoms Performance: 7.274 ns/day, 3.299 hours/ns, 84.189 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.703 | 11.703 | 11.703 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054482 | 0.054482 | 0.054482 | 0.0 | 0.46 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10695 | 0.10695 | 0.10695 | 0.0 | 0.90 Other | | 0.01308 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 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: 277936 ave 277936 max 277936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277936 Ave neighs/atom = 138.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.408351590478, Press = -1.43137797462313 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8076.2431 -8076.2431 -8158.5399 -8158.5399 318.49714 318.49714 23408.233 23408.233 -1926.375 -1926.375 73000 -8080.4269 -8080.4269 -8159.9691 -8159.9691 307.83664 307.83664 23377.9 23377.9 -144.16845 -144.16845 Loop time of 11.141 on 1 procs for 1000 steps with 2000 atoms Performance: 7.755 ns/day, 3.095 hours/ns, 89.759 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.925 | 10.925 | 10.925 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074373 | 0.074373 | 0.074373 | 0.0 | 0.67 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12865 | 0.12865 | 0.12865 | 0.0 | 1.15 Other | | 0.01305 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 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: 277246 ave 277246 max 277246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277246 Ave neighs/atom = 138.623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.37490113576, Press = 0.0604064092856732 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8080.4269 -8080.4269 -8159.9691 -8159.9691 307.83664 307.83664 23377.9 23377.9 -144.16845 -144.16845 74000 -8078.2127 -8078.2127 -8159.6384 -8159.6384 315.1258 315.1258 23339.187 23339.187 2641.477 2641.477 Loop time of 15.0968 on 1 procs for 1000 steps with 2000 atoms Performance: 5.723 ns/day, 4.194 hours/ns, 66.239 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 | 14.791 | 14.791 | 14.791 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054732 | 0.054732 | 0.054732 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21812 | 0.21812 | 0.21812 | 0.0 | 1.44 Other | | 0.033 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 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: 277546 ave 277546 max 277546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277546 Ave neighs/atom = 138.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.340535777854, Press = -0.243953665392088 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8078.2127 -8078.2127 -8159.6384 -8159.6384 315.1258 315.1258 23339.187 23339.187 2641.477 2641.477 75000 -8076.0639 -8076.0639 -8157.5514 -8157.5514 315.36521 315.36521 23383.287 23383.287 -147.17244 -147.17244 Loop time of 15.2158 on 1 procs for 1000 steps with 2000 atoms Performance: 5.678 ns/day, 4.227 hours/ns, 65.721 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.992 | 14.992 | 14.992 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073899 | 0.073899 | 0.073899 | 0.0 | 0.49 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.13664 | 0.13664 | 0.13664 | 0.0 | 0.90 Other | | 0.01293 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 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: 278032 ave 278032 max 278032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278032 Ave neighs/atom = 139.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.325047855268, Press = -1.73852936455669 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8076.0639 -8076.0639 -8157.5514 -8157.5514 315.36521 315.36521 23383.287 23383.287 -147.17244 -147.17244 76000 -8078.9745 -8078.9745 -8158.2398 -8158.2398 306.76475 306.76475 23395.897 23395.897 -1526.5648 -1526.5648 Loop time of 14.8533 on 1 procs for 1000 steps with 2000 atoms Performance: 5.817 ns/day, 4.126 hours/ns, 67.325 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.598 | 14.598 | 14.598 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034144 | 0.034144 | 0.034144 | 0.0 | 0.23 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.14835 | 0.14835 | 0.14835 | 0.0 | 1.00 Other | | 0.07283 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436 ave 5436 max 5436 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: 277606 ave 277606 max 277606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277606 Ave neighs/atom = 138.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.322020461376, Press = -0.566396787516756 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8078.9745 -8078.9745 -8158.2398 -8158.2398 306.76475 306.76475 23395.897 23395.897 -1526.5648 -1526.5648 77000 -8074.338 -8074.338 -8157.5833 -8157.5833 322.16805 322.16805 23383.82 23383.82 29.88745 29.88745 Loop time of 13.7906 on 1 procs for 1000 steps with 2000 atoms Performance: 6.265 ns/day, 3.831 hours/ns, 72.513 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 | 13.576 | 13.576 | 13.576 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054271 | 0.054271 | 0.054271 | 0.0 | 0.39 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14699 | 0.14699 | 0.14699 | 0.0 | 1.07 Other | | 0.01304 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 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: 277590 ave 277590 max 277590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277590 Ave neighs/atom = 138.795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.333100492082, Press = -0.59697598726895 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8074.338 -8074.338 -8157.5833 -8157.5833 322.16805 322.16805 8 23387.453 23387.453 -1849.9336 -1849.9336 78000 -8088.5573 -8088.5573 -8164.4467 -8164.4467 293.69998 293.69998 23366.359 23366.359 -376.05771 -376.05771 Loop time of 16.3169 on 1 procs for 1000 steps with 2000 atoms Performance: 5.295 ns/day, 4.532 hours/ns, 61.286 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 | 16.083 | 16.083 | 16.083 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054515 | 0.054515 | 0.054515 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16621 | 0.16621 | 0.16621 | 0.0 | 1.02 Other | | 0.01341 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 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: 276720 ave 276720 max 276720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276720 Ave neighs/atom = 138.36 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.745394568706, Press = -0.0398046277833142 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8088.5573 -8088.5573 -8164.4467 -8164.4467 293.69998 293.69998 23366.359 23366.359 -376.05771 -376.05771 79000 -8091.9008 -8091.9008 -8166.2397 -8166.2397 287.69935 287.69935 23346.755 23346.755 1161.7019 1161.7019 Loop time of 16.313 on 1 procs for 1000 steps with 2000 atoms Performance: 5.296 ns/day, 4.531 hours/ns, 61.301 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.979 | 15.979 | 15.979 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11421 | 0.11421 | 0.11421 | 0.0 | 0.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18632 | 0.18632 | 0.18632 | 0.0 | 1.14 Other | | 0.03341 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 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: 277506 ave 277506 max 277506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277506 Ave neighs/atom = 138.753 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.704773527107, Press = 0.394753589656684 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8091.9008 -8091.9008 -8166.2397 -8166.2397 287.69935 287.69935 23346.755 23346.755 1161.7019 1161.7019 80000 -8088.1281 -8088.1281 -8166.9402 -8166.9402 305.01133 305.01133 23298.448 23298.448 4441.3187 4441.3187 Loop time of 15.1044 on 1 procs for 1000 steps with 2000 atoms Performance: 5.720 ns/day, 4.196 hours/ns, 66.206 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 | 14.87 | 14.87 | 14.87 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074219 | 0.074219 | 0.074219 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12682 | 0.12682 | 0.12682 | 0.0 | 0.84 Other | | 0.03307 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 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: 277174 ave 277174 max 277174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277174 Ave neighs/atom = 138.587 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.69502618565, Press = -0.456162656504631 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8088.1281 -8088.1281 -8166.9402 -8166.9402 305.01133 305.01133 23298.448 23298.448 4441.3187 4441.3187 81000 -8089.0953 -8089.0953 -8162.6775 -8162.6775 284.77091 284.77091 23336.428 23336.428 2043.9794 2043.9794 Loop time of 15.5961 on 1 procs for 1000 steps with 2000 atoms Performance: 5.540 ns/day, 4.332 hours/ns, 64.119 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 | 15.316 | 15.316 | 15.316 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073939 | 0.073939 | 0.073939 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17289 | 0.17289 | 0.17289 | 0.0 | 1.11 Other | | 0.03314 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 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: 278062 ave 278062 max 278062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278062 Ave neighs/atom = 139.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.688776648797, Press = -1.19056387789995 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8089.0953 -8089.0953 -8162.6775 -8162.6775 284.77091 284.77091 23336.428 23336.428 2043.9794 2043.9794 82000 -8091.1098 -8091.1098 -8166.081 -8166.081 290.14645 290.14645 23341.323 23341.323 1268.6596 1268.6596 Loop time of 13.7364 on 1 procs for 1000 steps with 2000 atoms Performance: 6.290 ns/day, 3.816 hours/ns, 72.799 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.502 | 13.502 | 13.502 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074422 | 0.074422 | 0.074422 | 0.0 | 0.54 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1472 | 0.1472 | 0.1472 | 0.0 | 1.07 Other | | 0.01312 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 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: 277900 ave 277900 max 277900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277900 Ave neighs/atom = 138.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.674769443391, Press = -1.04399959359786 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8091.1098 -8091.1098 -8166.081 -8166.081 290.14645 290.14645 23341.323 23341.323 1268.6596 1268.6596 83000 -8087.3144 -8087.3144 -8162.6482 -8162.6482 291.5495 291.5495 23373.409 23373.409 -518.01304 -518.01304 Loop time of 15.722 on 1 procs for 1000 steps with 2000 atoms Performance: 5.495 ns/day, 4.367 hours/ns, 63.605 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.488 | 15.488 | 15.488 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073874 | 0.073874 | 0.073874 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1468 | 0.1468 | 0.1468 | 0.0 | 0.93 Other | | 0.01339 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 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: 277538 ave 277538 max 277538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277538 Ave neighs/atom = 138.769 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.674103851783, Press = -0.94578079844789 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8087.3144 -8087.3144 -8162.6482 -8162.6482 291.5495 291.5495 23373.409 23373.409 -518.01304 -518.01304 84000 -8089.2798 -8089.2798 -8166.0887 -8166.0887 297.25812 297.25812 23384.657 23384.657 -1429.238 -1429.238 Loop time of 15.4035 on 1 procs for 1000 steps with 2000 atoms Performance: 5.609 ns/day, 4.279 hours/ns, 64.920 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.169 | 15.169 | 15.169 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03427 | 0.03427 | 0.03427 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18746 | 0.18746 | 0.18746 | 0.0 | 1.22 Other | | 0.01319 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 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: 277394 ave 277394 max 277394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277394 Ave neighs/atom = 138.697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.692995748899, Press = -0.801014155229765 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8089.2798 -8089.2798 -8166.0887 -8166.0887 297.25812 297.25812 23384.657 23384.657 -1429.238 -1429.238 85000 -8088.2883 -8088.2883 -8164.3109 -8164.3109 294.21503 294.21503 23389.031 23389.031 -1660.4414 -1660.4414 Loop time of 12.8492 on 1 procs for 1000 steps with 2000 atoms Performance: 6.724 ns/day, 3.569 hours/ns, 77.826 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.663 | 12.663 | 12.663 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053665 | 0.053665 | 0.053665 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10767 | 0.10767 | 0.10767 | 0.0 | 0.84 Other | | 0.02525 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 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: 276956 ave 276956 max 276956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276956 Ave neighs/atom = 138.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.721938090414, Press = -0.679584759334088 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8088.2883 -8088.2883 -8164.3109 -8164.3109 294.21503 294.21503 23389.031 23389.031 -1660.4414 -1660.4414 86000 -8092.303 -8092.303 -8167.2892 -8167.2892 290.20421 290.20421 23423.366 23423.366 -4362.2733 -4362.2733 Loop time of 11.8175 on 1 procs for 1000 steps with 2000 atoms Performance: 7.311 ns/day, 3.283 hours/ns, 84.621 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.565 | 11.565 | 11.565 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071362 | 0.071362 | 0.071362 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16792 | 0.16792 | 0.16792 | 0.0 | 1.42 Other | | 0.01308 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 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: 277190 ave 277190 max 277190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277190 Ave neighs/atom = 138.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.703248163351, Press = 0.00962893221819912 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8092.303 -8092.303 -8167.2892 -8167.2892 290.20421 290.20421 23423.366 23423.366 -4362.2733 -4362.2733 87000 -8088.3261 -8088.3261 -8163.327 -8163.327 290.2614 290.2614 23386.892 23386.892 -1426.8699 -1426.8699 Loop time of 14.7608 on 1 procs for 1000 steps with 2000 atoms Performance: 5.853 ns/day, 4.100 hours/ns, 67.747 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.499 | 14.499 | 14.499 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09636 | 0.09636 | 0.09636 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1511 | 0.1511 | 0.1511 | 0.0 | 1.02 Other | | 0.01485 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 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: 276364 ave 276364 max 276364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276364 Ave neighs/atom = 138.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.691272883197, Press = 0.566693629281708 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8088.3261 -8088.3261 -8163.327 -8163.327 290.2614 290.2614 23386.892 23386.892 -1426.8699 -1426.8699 88000 -8091.7051 -8091.7051 -8165.4145 -8165.4145 285.26295 285.26295 23357.829 23357.829 382.20953 382.20953 Loop time of 14.784 on 1 procs for 1000 steps with 2000 atoms Performance: 5.844 ns/day, 4.107 hours/ns, 67.641 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.517 | 14.517 | 14.517 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074247 | 0.074247 | 0.074247 | 0.0 | 0.50 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.15996 | 0.15996 | 0.15996 | 0.0 | 1.08 Other | | 0.03321 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 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: 277298 ave 277298 max 277298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277298 Ave neighs/atom = 138.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.718654077876, Press = 0.291320601359112 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8091.7051 -8091.7051 -8165.4145 -8165.4145 285.26295 285.26295 23357.829 23357.829 382.20953 382.20953 89000 -8088.4785 -8088.4785 -8164.1961 -8164.1961 293.03499 293.03499 23348.446 23348.446 1249.3644 1249.3644 Loop time of 12.8028 on 1 procs for 1000 steps with 2000 atoms Performance: 6.749 ns/day, 3.556 hours/ns, 78.108 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.569 | 12.569 | 12.569 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074369 | 0.074369 | 0.074369 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10694 | 0.10694 | 0.10694 | 0.0 | 0.84 Other | | 0.05293 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 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: 277398 ave 277398 max 277398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277398 Ave neighs/atom = 138.699 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.715353911007, Press = 0.0984005808551209 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8088.4785 -8088.4785 -8164.1961 -8164.1961 293.03499 293.03499 23348.446 23348.446 1249.3644 1249.3644 90000 -8091.0069 -8091.0069 -8168.6105 -8168.6105 300.33427 300.33427 23333.408 23333.408 1760.6551 1760.6551 Loop time of 13.539 on 1 procs for 1000 steps with 2000 atoms Performance: 6.382 ns/day, 3.761 hours/ns, 73.861 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.344 | 13.344 | 13.344 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073954 | 0.073954 | 0.073954 | 0.0 | 0.55 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.10789 | 0.10789 | 0.10789 | 0.0 | 0.80 Other | | 0.01312 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 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: 277554 ave 277554 max 277554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277554 Ave neighs/atom = 138.777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.691628041001, Press = -0.419713328764013 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8091.0069 -8091.0069 -8168.6105 -8168.6105 300.33427 300.33427 23333.408 23333.408 1760.6551 1760.6551 91000 -8090.4722 -8090.4722 -8164.5988 -8164.5988 286.87778 286.87778 23348.05 23348.05 1004.0388 1004.0388 Loop time of 13.283 on 1 procs for 1000 steps with 2000 atoms Performance: 6.505 ns/day, 3.690 hours/ns, 75.284 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.029 | 13.029 | 13.029 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074097 | 0.074097 | 0.074097 | 0.0 | 0.56 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16641 | 0.16641 | 0.16641 | 0.0 | 1.25 Other | | 0.01335 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 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: 277388 ave 277388 max 277388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277388 Ave neighs/atom = 138.694 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.708495998169, Press = -1.14890459701712 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8090.4722 -8090.4722 -8164.5988 -8164.5988 286.87778 286.87778 23348.05 23348.05 1004.0388 1004.0388 92000 -8088.2688 -8088.2688 -8163.0942 -8163.0942 289.58197 289.58197 23393.446 23393.446 -1604.7767 -1604.7767 Loop time of 12.7594 on 1 procs for 1000 steps with 2000 atoms Performance: 6.771 ns/day, 3.544 hours/ns, 78.373 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.573 | 12.573 | 12.573 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044121 | 0.044121 | 0.044121 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12809 | 0.12809 | 0.12809 | 0.0 | 1.00 Other | | 0.01413 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 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: 277450 ave 277450 max 277450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277450 Ave neighs/atom = 138.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.731110392997, Press = -1.49262697886447 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8088.2688 -8088.2688 -8163.0942 -8163.0942 289.58197 289.58197 23393.446 23393.446 -1604.7767 -1604.7767 93000 -8088.2184 -8088.2184 -8163.8178 -8163.8178 292.57738 292.57738 23401.945 23401.945 -2082.5291 -2082.5291 Loop time of 12.368 on 1 procs for 1000 steps with 2000 atoms Performance: 6.986 ns/day, 3.436 hours/ns, 80.854 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.134 | 12.134 | 12.134 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074154 | 0.074154 | 0.074154 | 0.0 | 0.60 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.12657 | 0.12657 | 0.12657 | 0.0 | 1.02 Other | | 0.03278 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 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: 277124 ave 277124 max 277124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277124 Ave neighs/atom = 138.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.764477060977, Press = -0.48074772236307 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8088.2184 -8088.2184 -8163.8178 -8163.8178 292.57738 292.57738 23401.945 23401.945 -2082.5291 -2082.5291 94000 -8091.4543 -8091.4543 -8166.8837 -8166.8837 291.91974 291.91974 23386.283 23386.283 -1593.3768 -1593.3768 Loop time of 14.8675 on 1 procs for 1000 steps with 2000 atoms Performance: 5.811 ns/day, 4.130 hours/ns, 67.261 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.614 | 14.614 | 14.614 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074308 | 0.074308 | 0.074308 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16641 | 0.16641 | 0.16641 | 0.0 | 1.12 Other | | 0.01308 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 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: 276890 ave 276890 max 276890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276890 Ave neighs/atom = 138.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.78378774751, Press = 0.212087897130941 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8091.4543 -8091.4543 -8166.8837 -8166.8837 291.91974 291.91974 23386.283 23386.283 -1593.3768 -1593.3768 95000 -8086.8503 -8086.8503 -8163.3271 -8163.3271 295.97322 295.97322 23362.507 23362.507 442.68994 442.68994 Loop time of 13.8907 on 1 procs for 1000 steps with 2000 atoms Performance: 6.220 ns/day, 3.859 hours/ns, 71.990 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 | 13.676 | 13.676 | 13.676 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074396 | 0.074396 | 0.074396 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12733 | 0.12733 | 0.12733 | 0.0 | 0.92 Other | | 0.01318 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 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: 276984 ave 276984 max 276984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276984 Ave neighs/atom = 138.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.774438308184, Press = 0.299326397370332 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8086.8503 -8086.8503 -8163.3271 -8163.3271 295.97322 295.97322 23362.507 23362.507 442.68994 442.68994 96000 -8091.2899 -8091.2899 -8164.2324 -8164.2324 282.29501 282.29501 23330.995 23330.995 2403.0614 2403.0614 Loop time of 13.5657 on 1 procs for 1000 steps with 2000 atoms Performance: 6.369 ns/day, 3.768 hours/ns, 73.715 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.351 | 13.351 | 13.351 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054454 | 0.054454 | 0.054454 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14688 | 0.14688 | 0.14688 | 0.0 | 1.08 Other | | 0.013 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 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: 277260 ave 277260 max 277260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277260 Ave neighs/atom = 138.63 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.775608692211, Press = 0.144725540273041 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8091.2899 -8091.2899 -8164.2324 -8164.2324 282.29501 282.29501 23330.995 23330.995 2403.0614 2403.0614 97000 -8087.7013 -8087.7013 -8162.4343 -8162.4343 289.22433 289.22433 23305.338 23305.338 4474.7679 4474.7679 Loop time of 13.8116 on 1 procs for 1000 steps with 2000 atoms Performance: 6.256 ns/day, 3.837 hours/ns, 72.403 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.535 | 13.535 | 13.535 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055489 | 0.055489 | 0.055489 | 0.0 | 0.40 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.20817 | 0.20817 | 0.20817 | 0.0 | 1.51 Other | | 0.01344 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 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: 277568 ave 277568 max 277568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277568 Ave neighs/atom = 138.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.761160548489, Press = -0.566710090450558 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8087.7013 -8087.7013 -8162.4343 -8162.4343 289.22433 289.22433 23305.338 23305.338 4474.7679 4474.7679 98000 -8089.2027 -8089.2027 -8165.4078 -8165.4078 294.92145 294.92145 23332.42 23332.42 2367.5434 2367.5434 Loop time of 14.2196 on 1 procs for 1000 steps with 2000 atoms Performance: 6.076 ns/day, 3.950 hours/ns, 70.326 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.992 | 13.992 | 13.992 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074384 | 0.074384 | 0.074384 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13959 | 0.13959 | 0.13959 | 0.0 | 0.98 Other | | 0.01325 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 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: 278252 ave 278252 max 278252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278252 Ave neighs/atom = 139.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.763132133678, Press = -1.16369273211408 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8089.2027 -8089.2027 -8165.4078 -8165.4078 294.92145 294.92145 23332.42 23332.42 2367.5434 2367.5434 99000 -8087.1161 -8087.1161 -8163.7817 -8163.7817 296.70409 296.70409 23366.777 23366.777 68.401419 68.401419 Loop time of 12.7872 on 1 procs for 1000 steps with 2000 atoms Performance: 6.757 ns/day, 3.552 hours/ns, 78.203 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.611 | 12.611 | 12.611 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05399 | 0.05399 | 0.05399 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10857 | 0.10857 | 0.10857 | 0.0 | 0.85 Other | | 0.01328 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 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: 277652 ave 277652 max 277652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277652 Ave neighs/atom = 138.826 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.787805900615, Press = -0.725635899036883 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8087.1161 -8087.1161 -8163.7817 -8163.7817 296.70409 296.70409 23366.777 23366.777 68.401419 68.401419 100000 -8091.4255 -8091.4255 -8165.5574 -8165.5574 286.89814 286.89814 23380.92 23380.92 -868.28129 -868.28129 Loop time of 14.3384 on 1 procs for 1000 steps with 2000 atoms Performance: 6.026 ns/day, 3.983 hours/ns, 69.743 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.143 | 14.143 | 14.143 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03451 | 0.03451 | 0.03451 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14743 | 0.14743 | 0.14743 | 0.0 | 1.03 Other | | 0.01329 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 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: 277346 ave 277346 max 277346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277346 Ave neighs/atom = 138.673 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.786292650637, Press = -0.675853097363011 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8091.4255 -8091.4255 -8165.5574 -8165.5574 286.89814 286.89814 23380.92 23380.92 -868.28129 -868.28129 101000 -8090.255 -8090.255 -8165.0095 -8165.0095 289.30762 289.30762 23396.3 23396.3 -1995.5283 -1995.5283 Loop time of 11.3815 on 1 procs for 1000 steps with 2000 atoms Performance: 7.591 ns/day, 3.162 hours/ns, 87.862 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.188 | 11.188 | 11.188 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074337 | 0.074337 | 0.074337 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10683 | 0.10683 | 0.10683 | 0.0 | 0.94 Other | | 0.0128 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 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: 276990 ave 276990 max 276990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276990 Ave neighs/atom = 138.495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.808333604242, Press = -0.138069278766796 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8090.255 -8090.255 -8165.0095 -8165.0095 289.30762 289.30762 23396.3 23396.3 -1995.5283 -1995.5283 102000 -8084.3622 -8084.3622 -8162.3295 -8162.3295 301.74161 301.74161 23393.556 23393.556 -1326.6461 -1326.6461 Loop time of 12.6639 on 1 procs for 1000 steps with 2000 atoms Performance: 6.823 ns/day, 3.518 hours/ns, 78.964 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.43 | 12.43 | 12.43 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073684 | 0.073684 | 0.073684 | 0.0 | 0.58 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14695 | 0.14695 | 0.14695 | 0.0 | 1.16 Other | | 0.01285 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 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: 276698 ave 276698 max 276698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276698 Ave neighs/atom = 138.349 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.831731305223, Press = 0.388657776116276 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8084.3622 -8084.3622 -8162.3295 -8162.3295 301.74161 301.74161 23393.556 23393.556 -1326.6461 -1326.6461 103000 -8091.0804 -8091.0804 -8166.1836 -8166.1836 290.65726 290.65726 23365.711 23365.711 -13.199336 -13.199336 Loop time of 14.4542 on 1 procs for 1000 steps with 2000 atoms Performance: 5.977 ns/day, 4.015 hours/ns, 69.184 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.179 | 14.179 | 14.179 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11397 | 0.11397 | 0.11397 | 0.0 | 0.79 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.14642 | 0.14642 | 0.14642 | 0.0 | 1.01 Other | | 0.01443 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 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: 277252 ave 277252 max 277252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277252 Ave neighs/atom = 138.626 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.84649762944, Press = 0.0676615756279206 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8091.0804 -8091.0804 -8166.1836 -8166.1836 290.65726 290.65726 23365.711 23365.711 -13.199336 -13.199336 104000 -8088.0489 -8088.0489 -8163.6535 -8163.6535 292.5978 292.5978 23353.992 23353.992 1289.8174 1289.8174 Loop time of 13.9324 on 1 procs for 1000 steps with 2000 atoms Performance: 6.201 ns/day, 3.870 hours/ns, 71.775 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 | 13.739 | 13.739 | 13.739 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053635 | 0.053635 | 0.053635 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1265 | 0.1265 | 0.1265 | 0.0 | 0.91 Other | | 0.01311 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 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: 277224 ave 277224 max 277224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277224 Ave neighs/atom = 138.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.83026458252, Press = 0.133622750551786 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8088.0489 -8088.0489 -8163.6535 -8163.6535 292.5978 292.5978 23353.992 23353.992 1289.8174 1289.8174 105000 -8090.302 -8090.302 -8166.355 -8166.355 294.33279 294.33279 23348.285 23348.285 1396.025 1396.025 Loop time of 14.4767 on 1 procs for 1000 steps with 2000 atoms Performance: 5.968 ns/day, 4.021 hours/ns, 69.076 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.284 | 14.284 | 14.284 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054307 | 0.054307 | 0.054307 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12603 | 0.12603 | 0.12603 | 0.0 | 0.87 Other | | 0.01276 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 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: 277396 ave 277396 max 277396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277396 Ave neighs/atom = 138.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.823008718065, Press = -0.15155407101189 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8090.302 -8090.302 -8166.355 -8166.355 294.33279 294.33279 23348.285 23348.285 1396.025 1396.025 106000 -8088.6552 -8088.6552 -8163.3927 -8163.3927 289.24182 289.24182 23352.491 23352.491 977.0133 977.0133 Loop time of 14.1301 on 1 procs for 1000 steps with 2000 atoms Performance: 6.115 ns/day, 3.925 hours/ns, 70.771 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.777 | 13.777 | 13.777 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084041 | 0.084041 | 0.084041 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23604 | 0.23604 | 0.23604 | 0.0 | 1.67 Other | | 0.03332 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 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: 277184 ave 277184 max 277184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277184 Ave neighs/atom = 138.592 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.853384303567, Press = -0.476501656661552 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8088.6552 -8088.6552 -8163.3927 -8163.3927 289.24182 289.24182 23352.491 23352.491 977.0133 977.0133 107000 -8087.4599 -8087.4599 -8163.821 -8163.821 295.52537 295.52537 23358.732 23358.732 548.3027 548.3027 Loop time of 13.388 on 1 procs for 1000 steps with 2000 atoms Performance: 6.454 ns/day, 3.719 hours/ns, 74.694 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.173 | 13.173 | 13.173 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054192 | 0.054192 | 0.054192 | 0.0 | 0.40 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.10748 | 0.10748 | 0.10748 | 0.0 | 0.80 Other | | 0.05344 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 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: 277468 ave 277468 max 277468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277468 Ave neighs/atom = 138.734 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.851743345113, Press = -1.20908410642278 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8087.4599 -8087.4599 -8163.821 -8163.821 295.52537 295.52537 23358.732 23358.732 548.3027 548.3027 108000 -8090.9588 -8090.9588 -8166.7512 -8166.7512 293.32425 293.32425 23388.704 23388.704 -1308.2795 -1308.2795 Loop time of 13.9832 on 1 procs for 1000 steps with 2000 atoms Performance: 6.179 ns/day, 3.884 hours/ns, 71.514 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.678 | 13.678 | 13.678 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075502 | 0.075502 | 0.075502 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15652 | 0.15652 | 0.15652 | 0.0 | 1.12 Other | | 0.07306 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 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: 277612 ave 277612 max 277612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277612 Ave neighs/atom = 138.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.856354076741, Press = -0.485857519851211 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8090.9588 -8090.9588 -8166.7512 -8166.7512 293.32425 293.32425 23388.704 23388.704 -1308.2795 -1308.2795 109000 -8088.025 -8088.025 -8164.0937 -8164.0937 294.39379 294.39379 23390.796 23390.796 -1443.4257 -1443.4257 Loop time of 15.7047 on 1 procs for 1000 steps with 2000 atoms Performance: 5.502 ns/day, 4.362 hours/ns, 63.675 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 | 15.432 | 15.432 | 15.432 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033661 | 0.033661 | 0.033661 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22615 | 0.22615 | 0.22615 | 0.0 | 1.44 Other | | 0.01294 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 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: 276702 ave 276702 max 276702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276702 Ave neighs/atom = 138.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.838019987992, Press = -0.0754649866915257 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8088.025 -8088.025 -8164.0937 -8164.0937 294.39379 294.39379 23390.796 23390.796 -1443.4257 -1443.4257 110000 -8090.6403 -8090.6403 -8165.9578 -8165.9578 291.48648 291.48648 23380.936 23380.936 -1325.4349 -1325.4349 Loop time of 15.8298 on 1 procs for 1000 steps with 2000 atoms Performance: 5.458 ns/day, 4.397 hours/ns, 63.172 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.643 | 15.643 | 15.643 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044407 | 0.044407 | 0.044407 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10945 | 0.10945 | 0.10945 | 0.0 | 0.69 Other | | 0.03336 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 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: 277052 ave 277052 max 277052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277052 Ave neighs/atom = 138.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.836454063481, Press = -0.216425773162649 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8090.6403 -8090.6403 -8165.9578 -8165.9578 291.48648 291.48648 23380.936 23380.936 -1325.4349 -1325.4349 111000 -8088.5871 -8088.5871 -8164.9095 -8164.9095 295.37552 295.37552 23368.99 23368.99 -322.71636 -322.71636 Loop time of 17.286 on 1 procs for 1000 steps with 2000 atoms Performance: 4.998 ns/day, 4.802 hours/ns, 57.850 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 | 17.032 | 17.032 | 17.032 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033846 | 0.033846 | 0.033846 | 0.0 | 0.20 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18664 | 0.18664 | 0.18664 | 0.0 | 1.08 Other | | 0.03363 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 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: 276746 ave 276746 max 276746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276746 Ave neighs/atom = 138.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.84009170465, Press = 0.116367799238541 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8088.5871 -8088.5871 -8164.9095 -8164.9095 295.37552 295.37552 23368.99 23368.99 -322.71636 -322.71636 112000 -8091.6544 -8091.6544 -8166.1321 -8166.1321 288.23615 288.23615 23366.108 23366.108 -131.89741 -131.89741 Loop time of 17.1072 on 1 procs for 1000 steps with 2000 atoms Performance: 5.051 ns/day, 4.752 hours/ns, 58.455 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.875 | 16.875 | 16.875 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11374 | 0.11374 | 0.11374 | 0.0 | 0.66 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1057 | 0.1057 | 0.1057 | 0.0 | 0.62 Other | | 0.01287 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 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: 277358 ave 277358 max 277358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277358 Ave neighs/atom = 138.679 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.837117478123, Press = 0.432927004811916 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8091.6544 -8091.6544 -8166.1321 -8166.1321 288.23615 288.23615 23366.108 23366.108 -131.89741 -131.89741 113000 -8088.5412 -8088.5412 -8165.0215 -8165.0215 295.98664 295.98664 23336.672 23336.672 1896.7867 1896.7867 Loop time of 16.7213 on 1 procs for 1000 steps with 2000 atoms Performance: 5.167 ns/day, 4.645 hours/ns, 59.804 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.508 | 16.508 | 16.508 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074278 | 0.074278 | 0.074278 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10633 | 0.10633 | 0.10633 | 0.0 | 0.64 Other | | 0.03304 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 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: 277156 ave 277156 max 277156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277156 Ave neighs/atom = 138.578 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.835480264974, Press = 0.786411675626477 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8088.5412 -8088.5412 -8165.0215 -8165.0215 295.98664 295.98664 23336.672 23336.672 1896.7867 1896.7867 114000 -8091.5835 -8091.5835 -8166.2275 -8166.2275 288.87999 288.87999 23325.528 23325.528 2657.0726 2657.0726 Loop time of 17.0391 on 1 procs for 1000 steps with 2000 atoms Performance: 5.071 ns/day, 4.733 hours/ns, 58.688 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 | 16.826 | 16.826 | 16.826 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053993 | 0.053993 | 0.053993 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12595 | 0.12595 | 0.12595 | 0.0 | 0.74 Other | | 0.03306 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 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: 277514 ave 277514 max 277514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277514 Ave neighs/atom = 138.757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.813773501914, Press = 0.0292146974667286 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8091.5835 -8091.5835 -8166.2275 -8166.2275 288.87999 288.87999 23325.528 23325.528 2657.0726 2657.0726 115000 -8088.2811 -8088.2811 -8163.8067 -8163.8067 292.29184 292.29184 23331.833 23331.833 2399.5964 2399.5964 Loop time of 16.3446 on 1 procs for 1000 steps with 2000 atoms Performance: 5.286 ns/day, 4.540 hours/ns, 61.182 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.122 | 16.122 | 16.122 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053905 | 0.053905 | 0.053905 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15568 | 0.15568 | 0.15568 | 0.0 | 0.95 Other | | 0.01318 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 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: 277524 ave 277524 max 277524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277524 Ave neighs/atom = 138.762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.797202947078, Press = -0.404749880983573 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8088.2811 -8088.2811 -8163.8067 -8163.8067 292.29184 292.29184 23331.833 23331.833 2399.5964 2399.5964 116000 -8091.9852 -8091.9852 -8166.349 -8166.349 287.79557 287.79557 23355.679 23355.679 615.61952 615.61952 Loop time of 15.2278 on 1 procs for 1000 steps with 2000 atoms Performance: 5.674 ns/day, 4.230 hours/ns, 65.669 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 | 14.933 | 14.933 | 14.933 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074379 | 0.074379 | 0.074379 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20739 | 0.20739 | 0.20739 | 0.0 | 1.36 Other | | 0.0129 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 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: 277824 ave 277824 max 277824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277824 Ave neighs/atom = 138.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.788447230773, Press = -0.498156821887589 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8091.9852 -8091.9852 -8166.349 -8166.349 287.79557 287.79557 23355.679 23355.679 615.61952 615.61952 117000 -8088.1461 -8088.1461 -8164.4208 -8164.4208 295.19113 295.19113 23375.475 23375.475 -376.27316 -376.27316 Loop time of 15.9561 on 1 procs for 1000 steps with 2000 atoms Performance: 5.415 ns/day, 4.432 hours/ns, 62.672 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.701 | 15.701 | 15.701 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034148 | 0.034148 | 0.034148 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20799 | 0.20799 | 0.20799 | 0.0 | 1.30 Other | | 0.01303 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 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: 277378 ave 277378 max 277378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277378 Ave neighs/atom = 138.689 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.776752983194, Press = -0.390265726194897 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8088.1461 -8088.1461 -8164.4208 -8164.4208 295.19113 295.19113 23375.475 23375.475 -376.27316 -376.27316 118000 -8092.2722 -8092.2722 -8166.2664 -8166.2664 286.36498 286.36498 23368.969 23368.969 -558.72543 -558.72543 Loop time of 15.4186 on 1 procs for 1000 steps with 2000 atoms Performance: 5.604 ns/day, 4.283 hours/ns, 64.857 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.186 | 15.186 | 15.186 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073644 | 0.073644 | 0.073644 | 0.0 | 0.48 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.14563 | 0.14563 | 0.14563 | 0.0 | 0.94 Other | | 0.01283 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 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: 277198 ave 277198 max 277198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277198 Ave neighs/atom = 138.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.758751389437, Press = -0.509685526713981 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8092.2722 -8092.2722 -8166.2664 -8166.2664 286.36498 286.36498 23368.969 23368.969 -558.72543 -558.72543 119000 -8088.1189 -8088.1189 -8163.6015 -8163.6015 292.12567 292.12567 23397.318 23397.318 -2029.6933 -2029.6933 Loop time of 16.2823 on 1 procs for 1000 steps with 2000 atoms Performance: 5.306 ns/day, 4.523 hours/ns, 61.416 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 | 16.088 | 16.088 | 16.088 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054885 | 0.054885 | 0.054885 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10625 | 0.10625 | 0.10625 | 0.0 | 0.65 Other | | 0.03308 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 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: 277110 ave 277110 max 277110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277110 Ave neighs/atom = 138.555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.753423615363, Press = -0.546547572230596 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8088.1189 -8088.1189 -8163.6015 -8163.6015 292.12567 292.12567 23397.318 23397.318 -2029.6933 -2029.6933 120000 -8090.1587 -8090.1587 -8165.9278 -8165.9278 293.23395 293.23395 23408.552 23408.552 -3182.926 -3182.926 Loop time of 14.3525 on 1 procs for 1000 steps with 2000 atoms Performance: 6.020 ns/day, 3.987 hours/ns, 69.674 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.18 | 14.18 | 14.18 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033525 | 0.033525 | 0.033525 | 0.0 | 0.23 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12606 | 0.12606 | 0.12606 | 0.0 | 0.88 Other | | 0.01289 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 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: 277090 ave 277090 max 277090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277090 Ave neighs/atom = 138.545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.755655268657, Press = -0.12120769121025 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8090.1587 -8090.1587 -8165.9278 -8165.9278 293.23395 293.23395 23408.552 23408.552 -3182.926 -3182.926 121000 -8085.3662 -8085.3662 -8162.3485 -8162.3485 297.92962 297.92962 23424.295 23424.295 -3803.1635 -3803.1635 Loop time of 12.4619 on 1 procs for 1000 steps with 2000 atoms Performance: 6.933 ns/day, 3.462 hours/ns, 80.244 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.33 | 12.33 | 12.33 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032999 | 0.032999 | 0.032999 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.086204 | 0.086204 | 0.086204 | 0.0 | 0.69 Other | | 0.0129 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 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: 276900 ave 276900 max 276900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276900 Ave neighs/atom = 138.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.774497345037, Press = 0.523672041928298 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8085.3662 -8085.3662 -8162.3485 -8162.3485 297.92962 297.92962 23424.295 23424.295 -3803.1635 -3803.1635 122000 -8089.2842 -8089.2842 -8164.6543 -8164.6543 291.69004 291.69004 23380.855 23380.855 -1057.003 -1057.003 Loop time of 12.5833 on 1 procs for 1000 steps with 2000 atoms Performance: 6.866 ns/day, 3.495 hours/ns, 79.470 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.351 | 12.351 | 12.351 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053926 | 0.053926 | 0.053926 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16576 | 0.16576 | 0.16576 | 0.0 | 1.32 Other | | 0.01307 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 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: 276882 ave 276882 max 276882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276882 Ave neighs/atom = 138.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.780718049272, Press = 0.853113962038928 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8089.2842 -8089.2842 -8164.6543 -8164.6543 291.69004 291.69004 23380.855 23380.855 -1057.003 -1057.003 123000 -8090.4971 -8090.4971 -8163.8301 -8163.8301 283.80624 283.80624 23353.523 23353.523 1005.7293 1005.7293 Loop time of 10.6894 on 1 procs for 1000 steps with 2000 atoms Performance: 8.083 ns/day, 2.969 hours/ns, 93.551 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.554 | 10.554 | 10.554 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033899 | 0.033899 | 0.033899 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087946 | 0.087946 | 0.087946 | 0.0 | 0.82 Other | | 0.01364 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 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: 277140 ave 277140 max 277140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277140 Ave neighs/atom = 138.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.79359745671, Press = 0.237254024448564 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8090.4971 -8090.4971 -8163.8301 -8163.8301 283.80624 283.80624 23353.523 23353.523 1005.7293 1005.7293 124000 -8088.7088 -8088.7088 -8165.0369 -8165.0369 295.39785 295.39785 23374.323 23374.323 -483.99926 -483.99926 Loop time of 13.4599 on 1 procs for 1000 steps with 2000 atoms Performance: 6.419 ns/day, 3.739 hours/ns, 74.295 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.201 | 13.201 | 13.201 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098181 | 0.098181 | 0.098181 | 0.0 | 0.73 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14732 | 0.14732 | 0.14732 | 0.0 | 1.09 Other | | 0.01325 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 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: 277620 ave 277620 max 277620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277620 Ave neighs/atom = 138.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.779214875753, Press = 0.0837907640094221 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8088.7088 -8088.7088 -8165.0369 -8165.0369 295.39785 295.39785 23374.323 23374.323 -483.99926 -483.99926 125000 -8091.1101 -8091.1101 -8164.0091 -8164.0091 282.12645 282.12645 23376.207 23376.207 -676.81056 -676.81056 Loop time of 14.6807 on 1 procs for 1000 steps with 2000 atoms Performance: 5.885 ns/day, 4.078 hours/ns, 68.117 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.484 | 14.484 | 14.484 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054759 | 0.054759 | 0.054759 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10831 | 0.10831 | 0.10831 | 0.0 | 0.74 Other | | 0.03352 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 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: 277114 ave 277114 max 277114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277114 Ave neighs/atom = 138.557 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.778854971466, Press = 0.00536086211369661 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8091.1101 -8091.1101 -8164.0091 -8164.0091 282.12645 282.12645 23376.207 23376.207 -676.81056 -676.81056 126000 -8086.5217 -8086.5217 -8163.9146 -8163.9146 299.51848 299.51848 23381.443 23381.443 -467.48212 -467.48212 Loop time of 14.553 on 1 procs for 1000 steps with 2000 atoms Performance: 5.937 ns/day, 4.042 hours/ns, 68.715 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.317 | 14.317 | 14.317 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055108 | 0.055108 | 0.055108 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14809 | 0.14809 | 0.14809 | 0.0 | 1.02 Other | | 0.03316 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 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: 277164 ave 277164 max 277164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277164 Ave neighs/atom = 138.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.77676752951, Press = 0.330423231555451 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8086.5217 -8086.5217 -8163.9146 -8163.9146 299.51848 299.51848 23381.443 23381.443 -467.48212 -467.48212 127000 -8090.5434 -8090.5434 -8165.2351 -8165.2351 289.06456 289.06456 23352.069 23352.069 864.23685 864.23685 Loop time of 14.7189 on 1 procs for 1000 steps with 2000 atoms Performance: 5.870 ns/day, 4.089 hours/ns, 67.940 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.543 | 14.543 | 14.543 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034594 | 0.034594 | 0.034594 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12782 | 0.12782 | 0.12782 | 0.0 | 0.87 Other | | 0.0133 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 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: 277132 ave 277132 max 277132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277132 Ave neighs/atom = 138.566 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.789176768074, Press = 0.503470211860221 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8090.5434 -8090.5434 -8165.2351 -8165.2351 289.06456 289.06456 23352.069 23352.069 864.23685 864.23685 128000 -8085.3882 -8085.3882 -8161.2568 -8161.2568 293.61925 293.61925 23347.052 23347.052 1626.5002 1626.5002 Loop time of 14.508 on 1 procs for 1000 steps with 2000 atoms Performance: 5.955 ns/day, 4.030 hours/ns, 68.927 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.261 | 14.261 | 14.261 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053997 | 0.053997 | 0.053997 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18008 | 0.18008 | 0.18008 | 0.0 | 1.24 Other | | 0.01308 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 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: 277476 ave 277476 max 277476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277476 Ave neighs/atom = 138.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.811925522528, Press = 0.113241165153032 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8085.3882 -8085.3882 -8161.2568 -8161.2568 293.61925 293.61925 23347.052 23347.052 1626.5002 1626.5002 129000 -8087.522 -8087.522 -8163.3721 -8163.3721 293.54747 293.54747 23337.772 23337.772 2340.5668 2340.5668 Loop time of 14.699 on 1 procs for 1000 steps with 2000 atoms Performance: 5.878 ns/day, 4.083 hours/ns, 68.032 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.524 | 14.524 | 14.524 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054012 | 0.054012 | 0.054012 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.087658 | 0.087658 | 0.087658 | 0.0 | 0.60 Other | | 0.03325 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 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: 277810 ave 277810 max 277810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277810 Ave neighs/atom = 138.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.821870826786, Press = -0.179099983277473 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8087.522 -8087.522 -8163.3721 -8163.3721 293.54747 293.54747 23337.772 23337.772 2340.5668 2340.5668 130000 -8093.1481 -8093.1481 -8165.9723 -8165.9723 281.83729 281.83729 23325.077 23325.077 2624.6544 2624.6544 Loop time of 13.8878 on 1 procs for 1000 steps with 2000 atoms Performance: 6.221 ns/day, 3.858 hours/ns, 72.006 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.609 | 13.609 | 13.609 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05414 | 0.05414 | 0.05414 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17107 | 0.17107 | 0.17107 | 0.0 | 1.23 Other | | 0.05332 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 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: 277536 ave 277536 max 277536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277536 Ave neighs/atom = 138.768 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.818293574327, Press = -0.915008271545232 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8093.1481 -8093.1481 -8165.9723 -8165.9723 281.83729 281.83729 23325.077 23325.077 2624.6544 2624.6544 131000 -8088.0939 -8088.0939 -8163.5833 -8163.5833 292.15159 292.15159 23392.235 23392.235 -1662.6968 -1662.6968 Loop time of 15.2905 on 1 procs for 1000 steps with 2000 atoms Performance: 5.651 ns/day, 4.247 hours/ns, 65.400 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.964 | 14.964 | 14.964 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094623 | 0.094623 | 0.094623 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1984 | 0.1984 | 0.1984 | 0.0 | 1.30 Other | | 0.03321 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 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: 277594 ave 277594 max 277594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277594 Ave neighs/atom = 138.797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.808759643613, Press = -0.711229667181832 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8088.0939 -8088.0939 -8163.5833 -8163.5833 292.15159 292.15159 23392.235 23392.235 -1662.6968 -1662.6968 132000 -8085.183 -8085.183 -8162.2608 -8162.2608 298.29889 298.29889 23397.029 23397.029 -1591.0747 -1591.0747 Loop time of 13.784 on 1 procs for 1000 steps with 2000 atoms Performance: 6.268 ns/day, 3.829 hours/ns, 72.548 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.549 | 13.549 | 13.549 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074895 | 0.074895 | 0.074895 | 0.0 | 0.54 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12721 | 0.12721 | 0.12721 | 0.0 | 0.92 Other | | 0.03321 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 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: 277086 ave 277086 max 277086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277086 Ave neighs/atom = 138.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.813428100903, Press = -0.225822846214987 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8085.183 -8085.183 -8162.2608 -8162.2608 298.29889 298.29889 23397.029 23397.029 -1591.0747 -1591.0747 133000 -8088.9805 -8088.9805 -8164.665 -8164.665 292.90694 292.90694 23374.9 23374.9 -241.72699 -241.72699 Loop time of 14.1625 on 1 procs for 1000 steps with 2000 atoms Performance: 6.101 ns/day, 3.934 hours/ns, 70.609 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.907 | 13.907 | 13.907 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094878 | 0.094878 | 0.094878 | 0.0 | 0.67 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1478 | 0.1478 | 0.1478 | 0.0 | 1.04 Other | | 0.01313 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 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: 277182 ave 277182 max 277182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277182 Ave neighs/atom = 138.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.839799004487, Press = 0.0605106869175628 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8088.9805 -8088.9805 -8164.665 -8164.665 292.90694 292.90694 23374.9 23374.9 -241.72699 -241.72699 134000 -8089.1601 -8089.1601 -8164.9455 -8164.9455 293.29721 293.29721 23383.351 23383.351 -1086.8702 -1086.8702 Loop time of 13.1029 on 1 procs for 1000 steps with 2000 atoms Performance: 6.594 ns/day, 3.640 hours/ns, 76.319 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.896 | 12.896 | 12.896 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054554 | 0.054554 | 0.054554 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12937 | 0.12937 | 0.12937 | 0.0 | 0.99 Other | | 0.02327 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463 ave 5463 max 5463 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: 277186 ave 277186 max 277186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277186 Ave neighs/atom = 138.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.85210148996, Press = 0.25734024733603 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8089.1601 -8089.1601 -8164.9455 -8164.9455 293.29721 293.29721 23383.351 23383.351 -1086.8702 -1086.8702 135000 -8089.5526 -8089.5526 -8167.5738 -8167.5738 301.95001 301.95001 23370.435 23370.435 -436.78207 -436.78207 Loop time of 15.0065 on 1 procs for 1000 steps with 2000 atoms Performance: 5.758 ns/day, 4.168 hours/ns, 66.638 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 | 14.691 | 14.691 | 14.691 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094695 | 0.094695 | 0.094695 | 0.0 | 0.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18757 | 0.18757 | 0.18757 | 0.0 | 1.25 Other | | 0.03328 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 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: 277296 ave 277296 max 277296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277296 Ave neighs/atom = 138.648 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.875069388323, Press = 0.305965031090518 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8089.5526 -8089.5526 -8167.5738 -8167.5738 301.95001 301.95001 23370.435 23370.435 -436.78207 -436.78207 136000 -8090.115 -8090.115 -8164.447 -8164.447 287.67277 287.67277 23342.448 23342.448 1490.7037 1490.7037 Loop time of 13.3197 on 1 procs for 1000 steps with 2000 atoms Performance: 6.487 ns/day, 3.700 hours/ns, 75.077 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.063 | 13.063 | 13.063 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074604 | 0.074604 | 0.074604 | 0.0 | 0.56 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.12851 | 0.12851 | 0.12851 | 0.0 | 0.96 Other | | 0.05307 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 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: 277050 ave 277050 max 277050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277050 Ave neighs/atom = 138.525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.879320100436, Press = 0.456386207628507 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8090.115 -8090.115 -8164.447 -8164.447 287.67277 287.67277 23342.448 23342.448 1490.7037 1490.7037 137000 -8089.7028 -8089.7028 -8164.6006 -8164.6006 289.86214 289.86214 23345.194 23345.194 1239.485 1239.485 Loop time of 13.2992 on 1 procs for 1000 steps with 2000 atoms Performance: 6.497 ns/day, 3.694 hours/ns, 75.192 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.075 | 13.075 | 13.075 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034306 | 0.034306 | 0.034306 | 0.0 | 0.26 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15774 | 0.15774 | 0.15774 | 0.0 | 1.19 Other | | 0.03171 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 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: 277442 ave 277442 max 277442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277442 Ave neighs/atom = 138.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.895122855818, Press = 0.0932482882047915 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8089.7028 -8089.7028 -8164.6006 -8164.6006 289.86214 289.86214 23345.194 23345.194 1239.485 1239.485 138000 -8086.6342 -8086.6342 -8162.8608 -8162.8608 295.00467 295.00467 23347.255 23347.255 1607.3615 1607.3615 Loop time of 14.4675 on 1 procs for 1000 steps with 2000 atoms Performance: 5.972 ns/day, 4.019 hours/ns, 69.121 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.23 | 14.23 | 14.23 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075141 | 0.075141 | 0.075141 | 0.0 | 0.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14853 | 0.14853 | 0.14853 | 0.0 | 1.03 Other | | 0.01341 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 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: 277532 ave 277532 max 277532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277532 Ave neighs/atom = 138.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.896332420691, Press = -0.294209293721874 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8086.6342 -8086.6342 -8162.8608 -8162.8608 295.00467 295.00467 23347.255 23347.255 1607.3615 1607.3615 139000 -8092.1732 -8092.1732 -8164.1199 -8164.1199 278.44126 278.44126 23370.677 23370.677 -428.73046 -428.73046 Loop time of 13.256 on 1 procs for 1000 steps with 2000 atoms Performance: 6.518 ns/day, 3.682 hours/ns, 75.438 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.062 | 13.062 | 13.062 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0342 | 0.0342 | 0.0342 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12657 | 0.12657 | 0.12657 | 0.0 | 0.95 Other | | 0.0332 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 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: 277670 ave 277670 max 277670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277670 Ave neighs/atom = 138.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.896815091093, Press = -0.483480107500104 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8092.1732 -8092.1732 -8164.1199 -8164.1199 278.44126 278.44126 23370.677 23370.677 -428.73046 -428.73046 140000 -8088.6159 -8088.6159 -8163.8685 -8163.8685 291.23534 291.23534 23413.075 23413.075 -3096.4271 -3096.4271 Loop time of 13.6786 on 1 procs for 1000 steps with 2000 atoms Performance: 6.316 ns/day, 3.800 hours/ns, 73.107 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.46 | 13.46 | 13.46 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055154 | 0.055154 | 0.055154 | 0.0 | 0.40 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12991 | 0.12991 | 0.12991 | 0.0 | 0.95 Other | | 0.03331 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 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: 277122 ave 277122 max 277122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277122 Ave neighs/atom = 138.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.879226540179, Press = -0.659581965888425 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8088.6159 -8088.6159 -8163.8685 -8163.8685 291.23534 291.23534 23413.075 23413.075 -3096.4271 -3096.4271 141000 -8093.3307 -8093.3307 -8168.8913 -8168.8913 292.42761 292.42761 23413.245 23413.245 -3710.7287 -3710.7287 Loop time of 16.3791 on 1 procs for 1000 steps with 2000 atoms Performance: 5.275 ns/day, 4.550 hours/ns, 61.054 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.142 | 16.142 | 16.142 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09493 | 0.09493 | 0.09493 | 0.0 | 0.58 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12857 | 0.12857 | 0.12857 | 0.0 | 0.78 Other | | 0.01358 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 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: 276942 ave 276942 max 276942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276942 Ave neighs/atom = 138.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.869845461021, Press = -0.147647427037758 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8093.3307 -8093.3307 -8168.8913 -8168.8913 292.42761 292.42761 23413.245 23413.245 -3710.7287 -3710.7287 142000 -8086.8348 -8086.8348 -8162.105 -8162.105 291.30346 291.30346 23392.974 23392.974 -1514.3032 -1514.3032 Loop time of 16.4258 on 1 procs for 1000 steps with 2000 atoms Performance: 5.260 ns/day, 4.563 hours/ns, 60.880 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.167 | 16.167 | 16.167 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034702 | 0.034702 | 0.034702 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19026 | 0.19026 | 0.19026 | 0.0 | 1.16 Other | | 0.03336 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 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: 276548 ave 276548 max 276548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276548 Ave neighs/atom = 138.274 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.859867324744, Press = 0.0995561574730751 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8086.8348 -8086.8348 -8162.105 -8162.105 291.30346 291.30346 23392.974 23392.974 -1514.3032 -1514.3032 143000 -8090.1906 -8090.1906 -8164.7917 -8164.7917 288.71415 288.71415 23378.682 23378.682 -932.03687 -932.03687 Loop time of 16.733 on 1 procs for 1000 steps with 2000 atoms Performance: 5.163 ns/day, 4.648 hours/ns, 59.762 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.393 | 16.393 | 16.393 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095569 | 0.095569 | 0.095569 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23076 | 0.23076 | 0.23076 | 0.0 | 1.38 Other | | 0.01372 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 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: 277320 ave 277320 max 277320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277320 Ave neighs/atom = 138.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.848365303588, Press = 0.10864315159977 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8090.1906 -8090.1906 -8164.7917 -8164.7917 288.71415 288.71415 23378.682 23378.682 -932.03687 -932.03687 144000 -8088.3935 -8088.3935 -8164.3336 -8164.3336 293.89628 293.89628 23364.456 23364.456 332.12754 332.12754 Loop time of 15.3128 on 1 procs for 1000 steps with 2000 atoms Performance: 5.642 ns/day, 4.254 hours/ns, 65.305 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.025 | 15.025 | 15.025 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034723 | 0.034723 | 0.034723 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21947 | 0.21947 | 0.21947 | 0.0 | 1.43 Other | | 0.03376 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 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: 277164 ave 277164 max 277164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277164 Ave neighs/atom = 138.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.839881993953, Press = 0.346047106464306 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8088.3935 -8088.3935 -8164.3336 -8164.3336 293.89628 293.89628 23364.456 23364.456 332.12754 332.12754 145000 -8089.9863 -8089.9863 -8165.9465 -8165.9465 293.97405 293.97405 23357.561 23357.561 573.32002 573.32002 Loop time of 17.834 on 1 procs for 1000 steps with 2000 atoms Performance: 4.845 ns/day, 4.954 hours/ns, 56.073 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 | 17.464 | 17.464 | 17.464 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13541 | 0.13541 | 0.13541 | 0.0 | 0.76 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2204 | 0.2204 | 0.2204 | 0.0 | 1.24 Other | | 0.01369 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 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: 277638 ave 277638 max 277638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277638 Ave neighs/atom = 138.819 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.843677700718, Press = 0.472369112575339 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8089.9863 -8089.9863 -8165.9465 -8165.9465 293.97405 293.97405 23357.561 23357.561 573.32002 573.32002 146000 -8085.712 -8085.712 -8163.6121 -8163.6121 301.48159 301.48159 23316.624 23316.624 3367.7428 3367.7428 Loop time of 16.7553 on 1 procs for 1000 steps with 2000 atoms Performance: 5.157 ns/day, 4.654 hours/ns, 59.683 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.498 | 16.498 | 16.498 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035202 | 0.035202 | 0.035202 | 0.0 | 0.21 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18902 | 0.18902 | 0.18902 | 0.0 | 1.13 Other | | 0.03336 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 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: 277030 ave 277030 max 277030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277030 Ave neighs/atom = 138.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.860755320404, Press = 0.337163776715614 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8085.712 -8085.712 -8163.6121 -8163.6121 301.48159 301.48159 23316.624 23316.624 3367.7428 3367.7428 147000 -8090.1563 -8090.1563 -8165.0103 -8165.0103 289.69248 289.69248 23323.157 23323.157 2899.836 2899.836 Loop time of 17.6439 on 1 procs for 1000 steps with 2000 atoms Performance: 4.897 ns/day, 4.901 hours/ns, 56.677 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.395 | 17.395 | 17.395 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065229 | 0.065229 | 0.065229 | 0.0 | 0.37 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.1506 | 0.1506 | 0.1506 | 0.0 | 0.85 Other | | 0.03352 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 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: 277914 ave 277914 max 277914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277914 Ave neighs/atom = 138.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.8652212309, Press = -0.0589818822159877 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8090.1563 -8090.1563 -8165.0103 -8165.0103 289.69248 289.69248 23323.157 23323.157 2899.836 2899.836 148000 -8086.0136 -8086.0136 -8163.8615 -8163.8615 301.27908 301.27908 23343.231 23343.231 2095.9644 2095.9644 Loop time of 18.2502 on 1 procs for 1000 steps with 2000 atoms Performance: 4.734 ns/day, 5.070 hours/ns, 54.794 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.851 | 17.851 | 17.851 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11621 | 0.11621 | 0.11621 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26949 | 0.26949 | 0.26949 | 0.0 | 1.48 Other | | 0.01358 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 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: 277714 ave 277714 max 277714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277714 Ave neighs/atom = 138.857 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.883189780075, Press = -0.237491924786717 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8086.0136 -8086.0136 -8163.8615 -8163.8615 301.27908 301.27908 23343.231 23343.231 2095.9644 2095.9644 149000 -8089.8807 -8089.8807 -8166.0616 -8166.0616 294.82822 294.82822 23357.771 23357.771 234.67 234.67 Loop time of 17.0843 on 1 procs for 1000 steps with 2000 atoms Performance: 5.057 ns/day, 4.746 hours/ns, 58.533 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.84 | 16.84 | 16.84 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076971 | 0.076971 | 0.076971 | 0.0 | 0.45 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15349 | 0.15349 | 0.15349 | 0.0 | 0.90 Other | | 0.01397 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 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: 277464 ave 277464 max 277464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277464 Ave neighs/atom = 138.732 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885450179672, Press = -0.378489870692748 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8089.8807 -8089.8807 -8166.0616 -8166.0616 294.82822 294.82822 23357.771 23357.771 234.67 234.67 150000 -8087.4121 -8087.4121 -8163.7511 -8163.7511 295.43982 295.43982 23375.582 23375.582 -578.22991 -578.22991 Loop time of 17.9501 on 1 procs for 1000 steps with 2000 atoms Performance: 4.813 ns/day, 4.986 hours/ns, 55.710 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.669 | 17.669 | 17.669 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055164 | 0.055164 | 0.055164 | 0.0 | 0.31 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.21282 | 0.21282 | 0.21282 | 0.0 | 1.19 Other | | 0.01342 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 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: 277318 ave 277318 max 277318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277318 Ave neighs/atom = 138.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.877503410054, Press = -0.415932915165002 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8087.4121 -8087.4121 -8163.7511 -8163.7511 295.43982 295.43982 23375.582 23375.582 -578.22991 -578.22991 151000 -8087.212 -8087.212 -8162.8369 -8162.8369 292.67625 292.67625 23409.273 23409.273 -2862.7522 -2862.7522 Loop time of 20.5195 on 1 procs for 1000 steps with 2000 atoms Performance: 4.211 ns/day, 5.700 hours/ns, 48.734 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 | 20.227 | 20.227 | 20.227 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14613 | 0.14613 | 0.14613 | 0.0 | 0.71 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.13232 | 0.13232 | 0.13232 | 0.0 | 0.64 Other | | 0.01385 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 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: 277156 ave 277156 max 277156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277156 Ave neighs/atom = 138.578 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.877659712911, Press = -0.550466587783579 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8087.212 -8087.212 -8162.8369 -8162.8369 292.67625 292.67625 23409.273 23409.273 -2862.7522 -2862.7522 152000 -8089.5187 -8089.5187 -8163.7254 -8163.7254 287.18735 287.18735 23420.341 23420.341 -3639.4465 -3639.4465 Loop time of 19.8546 on 1 procs for 1000 steps with 2000 atoms Performance: 4.352 ns/day, 5.515 hours/ns, 50.366 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 | 19.417 | 19.417 | 19.417 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095678 | 0.095678 | 0.095678 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30815 | 0.30815 | 0.30815 | 0.0 | 1.55 Other | | 0.03388 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 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: 277248 ave 277248 max 277248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277248 Ave neighs/atom = 138.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.876830740173, Press = -0.00316030881806412 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8089.5187 -8089.5187 -8163.7254 -8163.7254 287.18735 287.18735 23420.341 23420.341 -3639.4465 -3639.4465 153000 -8086.188 -8086.188 -8163.5708 -8163.5708 299.47946 299.47946 23384.018 23384.018 -1036.633 -1036.633 Loop time of 19.1298 on 1 procs for 1000 steps with 2000 atoms Performance: 4.517 ns/day, 5.314 hours/ns, 52.274 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 | 18.83 | 18.83 | 18.83 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095325 | 0.095325 | 0.095325 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.191 | 0.191 | 0.191 | 0.0 | 1.00 Other | | 0.01352 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 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: 276746 ave 276746 max 276746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276746 Ave neighs/atom = 138.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.880100989861, Press = 0.230211015371414 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8086.188 -8086.188 -8163.5708 -8163.5708 299.47946 299.47946 23384.018 23384.018 -1036.633 -1036.633 154000 -8088.8751 -8088.8751 -8164.4817 -8164.4817 292.6053 292.6053 23362.941 23362.941 86.572602 86.572602 Loop time of 20.0125 on 1 procs for 1000 steps with 2000 atoms Performance: 4.317 ns/day, 5.559 hours/ns, 49.969 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.702 | 19.702 | 19.702 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034873 | 0.034873 | 0.034873 | 0.0 | 0.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25145 | 0.25145 | 0.25145 | 0.0 | 1.26 Other | | 0.02362 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 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: 277130 ave 277130 max 277130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277130 Ave neighs/atom = 138.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.874423376062, Press = 0.243726603764095 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8088.8751 -8088.8751 -8164.4817 -8164.4817 292.6053 292.6053 23362.941 23362.941 86.572602 86.572602 155000 -8088.5134 -8088.5134 -8163.26 -8163.26 289.27681 289.27681 23345.226 23345.226 1716.2488 1716.2488 Loop time of 19.2562 on 1 procs for 1000 steps with 2000 atoms Performance: 4.487 ns/day, 5.349 hours/ns, 51.931 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 | 18.937 | 18.937 | 18.937 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095488 | 0.095488 | 0.095488 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20991 | 0.20991 | 0.20991 | 0.0 | 1.09 Other | | 0.01358 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 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: 277362 ave 277362 max 277362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277362 Ave neighs/atom = 138.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.867692704216, Press = 0.294677355829639 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8088.5134 -8088.5134 -8163.26 -8163.26 289.27681 289.27681 23345.226 23345.226 1716.2488 1716.2488 156000 -8087.2657 -8087.2657 -8162.5638 -8162.5638 291.41149 291.41149 23316.521 23316.521 3538.08 3538.08 Loop time of 20.0886 on 1 procs for 1000 steps with 2000 atoms Performance: 4.301 ns/day, 5.580 hours/ns, 49.779 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 | 19.769 | 19.769 | 19.769 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095543 | 0.095543 | 0.095543 | 0.0 | 0.48 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.19058 | 0.19058 | 0.19058 | 0.0 | 0.95 Other | | 0.03358 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 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: 277532 ave 277532 max 277532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277532 Ave neighs/atom = 138.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.858953152374, Press = 0.202466356285376 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8087.2657 -8087.2657 -8162.5638 -8162.5638 291.41149 291.41149 23316.521 23316.521 3538.08 3538.08 157000 -8088.9108 -8088.9108 -8164.4499 -8164.4499 292.34433 292.34433 23344.94 23344.94 1295.8969 1295.8969 Loop time of 20.0674 on 1 procs for 1000 steps with 2000 atoms Performance: 4.305 ns/day, 5.574 hours/ns, 49.832 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.671 | 19.671 | 19.671 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13474 | 0.13474 | 0.13474 | 0.0 | 0.67 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.16803 | 0.16803 | 0.16803 | 0.0 | 0.84 Other | | 0.09371 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 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: 277878 ave 277878 max 277878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277878 Ave neighs/atom = 138.939 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.862082777063, Press = -0.129810218171045 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8088.9108 -8088.9108 -8164.4499 -8164.4499 292.34433 292.34433 23344.94 23344.94 1295.8969 1295.8969 158000 -8086.839 -8086.839 -8164.0272 -8164.0272 298.7265 298.7265 23372.506 23372.506 -395.63923 -395.63923 Loop time of 19.9346 on 1 procs for 1000 steps with 2000 atoms Performance: 4.334 ns/day, 5.537 hours/ns, 50.164 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 | 19.654 | 19.654 | 19.654 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076074 | 0.076074 | 0.076074 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19066 | 0.19066 | 0.19066 | 0.0 | 0.96 Other | | 0.01364 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 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: 277584 ave 277584 max 277584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277584 Ave neighs/atom = 138.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.861927326267, Press = -0.11117081984619 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8086.839 -8086.839 -8164.0272 -8164.0272 298.7265 298.7265 23372.506 23372.506 -395.63923 -395.63923 159000 -8089.672 -8089.672 -8164.1382 -8164.1382 288.19183 288.19183 23380.984 23380.984 -861.29181 -861.29181 Loop time of 19.2441 on 1 procs for 1000 steps with 2000 atoms Performance: 4.490 ns/day, 5.346 hours/ns, 51.964 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.853 | 18.853 | 18.853 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11623 | 0.11623 | 0.11623 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23989 | 0.23989 | 0.23989 | 0.0 | 1.25 Other | | 0.03467 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 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: 277540 ave 277540 max 277540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277540 Ave neighs/atom = 138.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.871007180861, Press = -0.117203261867998 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8089.672 -8089.672 -8164.1382 -8164.1382 288.19183 288.19183 23380.984 23380.984 -861.29181 -861.29181 160000 -8086.6004 -8086.6004 -8163.5553 -8163.5553 297.82328 297.82328 23385.898 23385.898 -885.78451 -885.78451 Loop time of 19.7006 on 1 procs for 1000 steps with 2000 atoms Performance: 4.386 ns/day, 5.472 hours/ns, 50.760 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 | 19.231 | 19.231 | 19.231 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15509 | 0.15509 | 0.15509 | 0.0 | 0.79 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.30099 | 0.30099 | 0.30099 | 0.0 | 1.53 Other | | 0.01371 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 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: 277154 ave 277154 max 277154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277154 Ave neighs/atom = 138.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.891313676125, Press = 0.0311669439666544 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8086.6004 -8086.6004 -8163.5553 -8163.5553 297.82328 297.82328 23385.898 23385.898 -885.78451 -885.78451 161000 -8088.879 -8088.879 -8164.1934 -8164.1934 291.47456 291.47456 23386.168 23386.168 -1443.291 -1443.291 Loop time of 19.1974 on 1 procs for 1000 steps with 2000 atoms Performance: 4.501 ns/day, 5.333 hours/ns, 52.090 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 | 18.857 | 18.857 | 18.857 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095381 | 0.095381 | 0.095381 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19075 | 0.19075 | 0.19075 | 0.0 | 0.99 Other | | 0.05377 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 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: 277168 ave 277168 max 277168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277168 Ave neighs/atom = 138.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.901477247651, Press = 0.11901754678825 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8088.879 -8088.879 -8164.1934 -8164.1934 291.47456 291.47456 23386.168 23386.168 -1443.291 -1443.291 162000 -8088.2405 -8088.2405 -8163.6203 -8163.6203 291.72764 291.72764 23400.308 23400.308 -2511.6837 -2511.6837 Loop time of 20.3179 on 1 procs for 1000 steps with 2000 atoms Performance: 4.252 ns/day, 5.644 hours/ns, 49.218 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 | 19.977 | 19.977 | 19.977 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12521 | 0.12521 | 0.12521 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20222 | 0.20222 | 0.20222 | 0.0 | 1.00 Other | | 0.01371 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425 ave 5425 max 5425 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: 277014 ave 277014 max 277014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277014 Ave neighs/atom = 138.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.917685415392, Press = 0.127625770281224 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8088.2405 -8088.2405 -8163.6203 -8163.6203 291.72764 291.72764 23400.308 23400.308 -2511.6837 -2511.6837 163000 -8088.1962 -8088.1962 -8163.361 -8163.361 290.89585 290.89585 23386.717 23386.717 -1302.581 -1302.581 Loop time of 20.7245 on 1 procs for 1000 steps with 2000 atoms Performance: 4.169 ns/day, 5.757 hours/ns, 48.252 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.518 | 20.518 | 20.518 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096043 | 0.096043 | 0.096043 | 0.0 | 0.46 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.095946 | 0.095946 | 0.095946 | 0.0 | 0.46 Other | | 0.01493 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 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: 277032 ave 277032 max 277032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277032 Ave neighs/atom = 138.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.920898315665, Press = 0.308168956186421 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8088.1962 -8088.1962 -8163.361 -8163.361 290.89585 290.89585 23386.717 23386.717 -1302.581 -1302.581 164000 -8087.071 -8087.071 -8163.8588 -8163.8588 297.17674 297.17674 23367.119 23367.119 -9.1957814 -9.1957814 Loop time of 18.3485 on 1 procs for 1000 steps with 2000 atoms Performance: 4.709 ns/day, 5.097 hours/ns, 54.500 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.089 | 18.089 | 18.089 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093798 | 0.093798 | 0.093798 | 0.0 | 0.51 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15082 | 0.15082 | 0.15082 | 0.0 | 0.82 Other | | 0.01441 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 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: 277332 ave 277332 max 277332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277332 Ave neighs/atom = 138.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.943668399616, Press = 0.323777893876859 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8087.071 -8087.071 -8163.8588 -8163.8588 297.17674 297.17674 23367.119 23367.119 -9.1957814 -9.1957814 165000 -8089.8704 -8089.8704 -8165.6379 -8165.6379 293.22808 293.22808 23306.188 23306.188 4166.7772 4166.7772 Loop time of 20.3748 on 1 procs for 1000 steps with 2000 atoms Performance: 4.241 ns/day, 5.660 hours/ns, 49.080 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 | 20.056 | 20.056 | 20.056 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095647 | 0.095647 | 0.095647 | 0.0 | 0.47 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.16955 | 0.16955 | 0.16955 | 0.0 | 0.83 Other | | 0.05392 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 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: 277328 ave 277328 max 277328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277328 Ave neighs/atom = 138.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.955302914432, Press = 0.487085583329302 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8089.8704 -8089.8704 -8165.6379 -8165.6379 293.22808 293.22808 23306.188 23306.188 4166.7772 4166.7772 166000 -8086.4277 -8086.4277 -8163.5442 -8163.5442 298.44893 298.44893 23322.176 23322.176 2888.9666 2888.9666 Loop time of 22.1678 on 1 procs for 1000 steps with 2000 atoms Performance: 3.898 ns/day, 6.158 hours/ns, 45.111 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 | 21.745 | 21.745 | 21.745 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076091 | 0.076091 | 0.076091 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31261 | 0.31261 | 0.31261 | 0.0 | 1.41 Other | | 0.0341 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 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: 277996 ave 277996 max 277996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277996 Ave neighs/atom = 138.998 Neighbor list builds = 0 Dangerous builds = 0 23366.014434167 LAMMPS calculation completed Potential info: Fe Mendelev potential Atomic number: 26