LAMMPS (8 Apr 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 5.4309498 5.4309498 5.4309498 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.309498 54.309498 54.309498) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 160187.034626825 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_119167353542_005#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 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) = 4.307 | 4.307 | 4.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -34346.739 -34346.739 -34691.2 -34691.2 333.15 333.15 160187.03 160187.03 2296.8425 2296.8425 1000 -33974.059 -33974.059 -34339.088 -34339.088 353.04263 353.04263 161099.81 161099.81 101.38087 101.38087 Loop time of 9.00694 on 1 procs for 1000 steps with 8000 atoms Performance: 9.593 ns/day, 2.502 hours/ns, 111.025 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6575 | 8.6575 | 8.6575 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041265 | 0.041265 | 0.041265 | 0.0 | 0.46 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.27855 | 0.27855 | 0.27855 | 0.0 | 3.09 Other | | 0.02961 | | | 0.33 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000.0 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -33974.059 -33974.059 -34339.088 -34339.088 353.04263 353.04263 161099.81 161099.81 101.38087 101.38087 2000 -34010.301 -34010.301 -34333.814 -34333.814 312.89066 293.25966 160935.91 160935.91 609.88947 609.88947 Loop time of 9.69967 on 1 procs for 1000 steps with 8000 atoms Performance: 8.908 ns/day, 2.694 hours/ns, 103.096 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3494 | 9.3494 | 9.3494 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04042 | 0.04042 | 0.04042 | 0.0 | 0.42 Output | 7.82e-05 | 7.82e-05 | 7.82e-05 | 0.0 | 0.00 Modify | 0.27998 | 0.27998 | 0.27998 | 0.0 | 2.89 Other | | 0.02981 | | | 0.31 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273184.0 ave 273184 max 273184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273184 Ave neighs/atom = 34.148000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -34051.301 -34051.301 -34354.517 -34354.517 293.25966 293.25966 160935.91 160935.91 609.88947 609.88947 3000 -34034.492 -34034.492 -34376.136 -34376.136 330.42574 330.42574 160990.71 160990.71 314.31847 314.31847 Loop time of 9.81732 on 1 procs for 1000 steps with 8000 atoms Performance: 8.801 ns/day, 2.727 hours/ns, 101.861 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4665 | 9.4665 | 9.4665 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040304 | 0.040304 | 0.040304 | 0.0 | 0.41 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.28076 | 0.28076 | 0.28076 | 0.0 | 2.86 Other | | 0.02974 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272994.0 ave 272994 max 272994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272994 Ave neighs/atom = 34.124250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etota_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -33992.263 -33992.263 -34353.312 -34353.312 349.19304 349.19304 161156.85 161156.85 -370.0385 -370.0385 4000 -33998.837 -33998.837 -34336.388 -34336.388 326.46641 326.46641 161055.43 161055.43 267.75395 267.75395 Loop time of 9.97094 on 1 procs for 1000 steps with 8000 atoms Performance: 8.665 ns/day, 2.770 hours/ns, 100.291 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6189 | 9.6189 | 9.6189 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041348 | 0.041348 | 0.041348 | 0.0 | 0.41 Output | 5.5e-05 | 5.5e-05 | 5.5e-05 | 0.0 | 0.00 Modify | 0.28057 | 0.28057 | 0.28057 | 0.0 | 2.81 Other | | 0.03008 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272820.0 ave 272820 max 272820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272820 Ave neighs/atom = 34.102500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -33998.837 -33998.837 -34336.388 -34336.388 326.46641 326.46641 161055.43 161055.43 267.75395 267.75395 5000 -34001.127 -34001.127 -34357.019 -34357.019 344.20605 344.20605 160994.83 160994.83 557.36721 557.36721 Loop time of 9.98027 on 1 procs for 1000 steps with 8000 atoms Performance: 8.657 ns/day, 2.772 hours/ns, 100.198 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6282 | 9.6282 | 9.6282 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041056 | 0.041056 | 0.041056 | 0.0 | 0.41 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.28126 | 0.28126 | 0.28126 | 0.0 | 2.82 Other | | 0.02971 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273146.0 ave 273146 max 273146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273146 Ave neighs/atom = 34.143250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.81216013993, Press = -169.703668443434 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -34001.127 -34001.127 -34357.019 -34357.019 344.20605 344.20605 160994.83 160994.83 557.36721 557.36721 6000 -33993.709 -33993.709 -34333.371 -34333.371 328.50842 328.50842 161141.86 161141.86 -225.65134 -225.65134 Loop time of 9.56104 on 1 procs for 1000 steps with 8000 atoms Performance: 9.037 ns/day, 2.656 hours/ns, 104.591 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2136 | 9.2136 | 9.2136 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039694 | 0.039694 | 0.039694 | 0.0 | 0.42 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.27916 | 0.27916 | 0.27916 | 0.0 | 2.92 Other | | 0.0285 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272904.0 ave 272904 max 272904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272904 Ave neighs/atom = 34.113000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.586840686111, Press = -41.4768763996582 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -33993.709 -33993.709 -34333.371 -34333.371 328.50842 328.50842 161141.86 161141.86 -225.65134 -225.65134 7000 -34003.45 -34003.45 -34337.459 -34337.459 323.04177 323.04177 161263.19 161263.19 -1017.6714 -1017.6714 Loop time of 9.85373 on 1 procs for 1000 steps with 8000 atoms Performance: 8.768 ns/day, 2.737 hours/ns, 101.484 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5019 | 9.5019 | 9.5019 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040147 | 0.040147 | 0.040147 | 0.0 | 0.41 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.28266 | 0.28266 | 0.28266 | 0.0 | 2.87 Other | | 0.02897 | | | 0.29 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273182.0 ave 273182 max 273182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273182 Ave neighs/atom = 34.147750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.959799780513, Press = -6.9114306671951 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -34003.45 -34003.45 -34337.459 -34337.459 323.04177 323.04177 161263.19 161263.19 -1017.6714 -1017.6714 8000 -33992.791 -33992.791 -34339.63 -34339.63 335.44973 335.44973 161127.37 161127.37 -132.17633 -132.17633 Loop time of 9.59385 on 1 procs for 1000 steps with 8000 atoms Performance: 9.006 ns/day, 2.665 hours/ns, 104.233 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2483 | 9.2483 | 9.2483 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039422 | 0.039422 | 0.039422 | 0.0 | 0.41 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.27776 | 0.27776 | 0.27776 | 0.0 | 2.90 Other | | 0.02834 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272830.0 ave 272830 max 272830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272830 Ave neighs/atom = 34.103750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.078798158403, Press = 0.361627100790982 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -33992.791 -33992.791 -34339.63 -34339.63 335.44973 335.44973 161127.37 161127.37 -132.17633 -132.17633 9000 -34002.063 -34002.063 -34344.791 -34344.791 331.47392 331.47392 161039.42 161039.42 351.41517 351.41517 Loop time of 9.62417 on 1 procs for 1000 steps with 8000 atoms Performance: 8.977 ns/day, 2.673 hours/ns, 103.905 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2774 | 9.2774 | 9.2774 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039523 | 0.039523 | 0.039523 | 0.0 | 0.41 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.27863 | 0.27863 | 0.27863 | 0.0 | 2.90 Other | | 0.02855 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272950.0 ave 272950 max 272950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272950 Ave neighs/atom = 34.118750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.026286986584, Press = -1.18933736247163 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -34002.063 -34002.063 -34344.791 -34344.791 331.47392 331.47392 161039.42 161039.42 351.41517 351.41517 10000 -33997.408 -33997.408 -34341.596 -34341.596 332.88621 332.88621 161046.26 161046.26 352.26574 352.26574 Loop time of 9.82798 on 1 procs for 1000 steps with 8000 atoms Performance: 8.791 ns/day, 2.730 hours/ns, 101.750 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.477 | 9.477 | 9.477 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04007 | 0.04007 | 0.04007 | 0.0 | 0.41 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.28186 | 0.28186 | 0.28186 | 0.0 | 2.87 Other | | 0.02902 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 273058.0 ave 273058 max 273058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 273058 Ave neighs/atom = 34.132250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.12982478848, Press = -4.1497213003803 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -33997.408 -33997.408 -34341.596 -34341.596 332.88621 332.88621 161046.26 161046.26 352.26574 352.26574 11000 -33997.607 -33997.607 -34341.199 -34341.199 332.30925 332.30925 161173.62 161173.62 -459.68074 -459.68074 Loop time of 9.55822 on 1 procs for 1000 steps with 8000 atoms Performance: 9.039 ns/day, 2.655 hours/ns, 104.622 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2126 | 9.2126 | 9.2126 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039299 | 0.039299 | 0.039299 | 0.0 | 0.41 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.28312 | 0.28312 | 0.28312 | 0.0 | 2.94 Other | | 0.02924 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272880.0 ave 272880 max 272880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272880 Ave neighs/atom = 34.110000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.07233016301, Press = -5.96633998268422 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -34039.154 -34039.154 -34360.328 -34360.328 310.62718 310.62718 161110.25 161110.25 -402.5972 -402.5972 12000 -34044.28 -34044.28 -34360.282 -34360.282 305.62532 305.62532 161173.29 161173.29 -820.46011 -820.46011 Loop time of 9.62505 on 1 procs for 1000 steps with 8000 atoms Performance: 8.977 ns/day, 2.674 hours/ns, 103.896 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2726 | 9.2726 | 9.2726 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040001 | 0.040001 | 0.040001 | 0.0 | 0.42 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.28309 | 0.28309 | 0.28309 | 0.0 | 2.94 Other | | 0.0293 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272816.0 ave 272816 max 272816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272816 Ave neighs/atom = 34.102000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.081062003132, Press = -5.92706224144044 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -34044.28 -34044.28 -34360.282 -34360.282 305.62532 305.62532 161173.29 161173.29 -820.46011 -820.46011 13000 -34034.308 -34034.308 -34355.163 -34355.163 310.31906 310.31906 161132.82 161132.82 -485.48441 -485.48441 Loop time of 9.56681 on 1 procs for 1000 steps with 8000 atoms Performance: 9.031 ns/day, 2.657 hours/ns, 104.528 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2184 | 9.2184 | 9.2184 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0391 | 0.0391 | 0.0391 | 0.0 | 0.41 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.28041 | 0.28041 | 0.28041 | 0.0 | 2.93 Other | | 0.02882 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272814.0 ave 272814 max 272814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272814 Ave neighs/atom = 34.101750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.152315594384, Press = -3.22855676942634 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -34034.308 -34034.308 -34355.163 -34355.163 310.31906 310.31906 161132.82 161132.82 -485.48441 -485.48441 14000 -34042.319 -34042.319 -34362.594 -34362.594 309.7579 309.7579 161083.59 161083.59 -260.28466 -260.28466 Loop time of 8.95819 on 1 procs for 1000 steps with 8000 atoms Performance: 9.645 ns/day, 2.488 hours/ns, 111.630 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6243 | 8.6243 | 8.6243 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037731 | 0.037731 | 0.037731 | 0.0 | 0.42 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.26878 | 0.26878 | 0.26878 | 0.0 | 3.00 Other | | 0.0273 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272826.0 ave 272826 max 272826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272826 Ave neighs/atom = 34.103250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.141880500616, Press = -2.1442107412385 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -34042.319 -34042.319 -34362.594 -34362.594 309.7579 309.7579 161083.59 161083.59 -260.28466 -260.28466 15000 -34039.16 -34039.16 -34369.422 -34369.422 319.41768 319.41768 161099.44 161099.44 -350.86069 -350.86069 Loop time of 8.66932 on 1 procs for 1000 steps with 8000 atoms Performance: 9.966 ns/day, 2.408 hours/ns, 115.349 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3469 | 8.3469 | 8.3469 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036101 | 0.036101 | 0.036101 | 0.0 | 0.42 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.26071 | 0.26071 | 0.26071 | 0.0 | 3.01 Other | | 0.02555 | | | 0.29 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272812.0 ave 272812 max 272812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272812 Ave neighs/atom = 34.101500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.143593102807, Press = -1.87895488690284 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -34039.16 -34039.16 -34369.422 -34369.422 319.41768 319.41768 161099.44 161099.44 -350.86069 -350.86069 16000 -34047.443 -34047.443 -34370.821 -34370.821 312.75956 312.75956 161122.98 161122.98 -563.96458 -563.96458 Loop time of 9.01456 on 1 procs for 1000 steps with 8000 atoms Performance: 9.584 ns/day, 2.504 hours/ns, 110.932 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6822 | 8.6822 | 8.6822 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037315 | 0.037315 | 0.037315 | 0.0 | 0.41 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.26821 | 0.26821 | 0.26821 | 0.0 | 2.98 Other | | 0.02676 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272806.0 ave 272806 max 272806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272806 Ave neighs/atom = 34.100750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.003646023982, Press = -1.53535918305783 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -34047.443 -34047.443 -34370.821 -34370.821 312.75956 312.75956 161122.98 161122.98 -563.96458 -563.96458 17000 -34042.346 -34042.346 -34356.463 -34356.463 303.80211 303.80211 161206.51 161206.51 -1020.8461 -1020.8461 Loop time of 8.87492 on 1 procs for 1000 steps with 8000 atoms Performance: 9.735 ns/day, 2.465 hours/ns, 112.677 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5459 | 8.5459 | 8.5459 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037245 | 0.037245 | 0.037245 | 0.0 | 0.42 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.26542 | 0.26542 | 0.26542 | 0.0 | 2.99 Other | | 0.02629 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272688.0 ave 272688 max 272688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272688 Ave neighs/atom = 34.086000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.981347006491, Press = -1.1603324222367 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -34042.346 -34042.346 -34356.463 -34356.463 303.80211 303.80211 161206.51 161206.51 -1020.8461 -1020.8461 18000 -34037.261 -34037.261 -34360.404 -34360.404 312.53208 312.53208 161203.32 161203.32 -953.64581 -953.64581 Loop time of 8.9018 on 1 procs for 1000 steps with 8000 atoms Performance: 9.706 ns/day, 2.473 hours/ns, 112.337 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5724 | 8.5724 | 8.5724 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03705 | 0.03705 | 0.03705 | 0.0 | 0.42 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.26604 | 0.26604 | 0.26604 | 0.0 | 2.99 Other | | 0.02625 | | | 0.29 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272942.0 ave 272942 max 272942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272942 Ave neighs/atom = 34.117750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.95194116776, Press = -0.632342967214916 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -34037.261 -34037.261 -34360.404 -34360.404 312.53208 312.53208 161203.32 161203.32 -953.64581 -953.64581 19000 -34039.777 -34039.777 -34365.998 -34365.998 315.5086 315.5086 161153.57 161153.57 -691.30076 -691.30076 Loop time of 8.93176 on 1 procs for 1000 steps with 8000 atoms Performance: 9.673 ns/day, 2.481 hours/ns, 111.960 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6009 | 8.6009 | 8.6009 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037112 | 0.037112 | 0.037112 | 0.0 | 0.42 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.2673 | 0.2673 | 0.2673 | 0.0 | 2.99 Other | | 0.02646 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272748.0 ave 272748 max 272748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272748 Ave neighs/atom = 34.093500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.986156860239, Press = -0.448214769659841 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -34039.777 -34039.777 -34365.998 -34365.998 315.5086 315.5086 161153.57 161153.57 -691.30076 -691.30076 20000 -34034.911 -34034.911 -34363.504 -34363.504 317.80258 317.80258 161129.03 161129.03 -495.32215 -495.32215 Loop time of 8.80408 on 1 procs for 1000 steps with 8000 atoms Performance: 9.814 ns/day, 2.446 hours/ns, 113.584 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.477 | 8.477 | 8.477 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036856 | 0.036856 | 0.036856 | 0.0 | 0.42 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.26419 | 0.26419 | 0.26419 | 0.0 | 3.00 Other | | 0.02604 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 F0 0 FullNghs: 272640.0 ave 272640 max 272640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272640 Ave neighs/atom = 34.080000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.969894540429, Press = -0.204762495937856 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -34084.822 -34084.822 -34383.821 -34383.821 289.18112 289.18112 161055.56 161055.56 -418.15087 -418.15087 21000 -34082.218 -34082.218 -34385.575 -34385.575 293.39522 293.39522 161090.65 161090.65 -628.76255 -628.76255 Loop time of 8.78888 on 1 procs for 1000 steps with 8000 atoms Performance: 9.831 ns/day, 2.441 hours/ns, 113.780 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4604 | 8.4604 | 8.4604 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036773 | 0.036773 | 0.036773 | 0.0 | 0.42 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.26613 | 0.26613 | 0.26613 | 0.0 | 3.03 Other | | 0.02557 | | | 0.29 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272600.0 ave 272600 max 272600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272600 Ave neighs/atom = 34.075000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.051944389062, Press = -1.2327030367607 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -34082.218 -34082.218 -34385.575 -34385.575 293.39522 293.39522 161090.65 161090.65 -628.76255 -628.76255 22000 -34077.37 -34077.37 -34382.279 -34382.279 294.89662 294.89662 161024.61 161024.61 -182.22113 -182.22113 Loop time of 8.40722 on 1 procs for 1000 steps with 8000 atoms Performance: 10.277 ns/day, 2.335 hours/ns, 118.945 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0903 | 8.0903 | 8.0903 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03588 | 0.03588 | 0.03588 | 0.0 | 0.43 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.25696 | 0.25696 | 0.25696 | 0.0 | 3.06 Other | | 0.02402 | | | 0.29 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272640.0 ave 272640 max 272640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272640 Ave neighs/atom = 34.080000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.103112514616, Press = -1.88165516708118 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -34077.37 -34077.37 -34382.279 -34382.279 294.89662 294.89662 161024.61 161024.61 -182.22113 -182.22113 23000 -34090.642 -34090.642 -34389.383 -34389.383 288.93084 288.93084 160899.1 160899.1 501.71656 501.71656 Loop time of 8.13021 on 1 procs for 1000 steps with 8000 atoms Performance: 10.627 ns/day, 2.258 hours/ns, 122.998 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8225 | 7.8225 | 7.8225 | 0.0 | 96.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034831 | 0.034831 | 0.034831 | 0.0 | 0.43 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.2504 | 0.2504 | 0.2504 | 0.0 | 3.08 Other | | 0.02243 | | | 0.28 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272748.0 ave 272748 max 272748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272748 Ave neighs/atom = 34.093500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.074177634494, Press = -1.47299473790411 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -34090.642 -34090.642 -34389.383 -34389.383 288.93084 288.93084 160899.1 160899.1 501.71656 501.71656 24000 -34078.1 -34078.1 -34385.866 -34385.866 297.66042 297.66042 160886.99 160886.99 658.14431 658.14431 Loop time of 8.46709 on 1 procs for 1000 steps with 8000 atoms Performance: 10.204 ns/day, 2.352 hours/ns, 118.104 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1498 | 8.1498 | 8.1498 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035881 | 0.035881 | 0.035881 | 0.0 | 0.42 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.25802 | 0.25802 | 0.25802 | 0.0 | 3.05 Other | | 0.02338 | | | 0.28 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272642.0 ave 272642 max 272642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272642 Ave neighs/atom = 34.080250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.041641944193, Press = -0.408114166622056 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -34078.1 -34078.1 -34385.866 -34385.866 297.66042 297.66042 160886.99 160886.99 658.14431 658.14431 25000 -34085.79 -34085.79 -34383.706 -34383.706 288.13257 288.13257 160960.29 160960.29 145.47564 145.47564 Loop time of 8.23195 on 1 procs for 1000 steps with 8000 atoms Performance: 10.496 ns/day, 2.287 hours/ns, 121.478 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9213 | 7.9213 | 7.9213 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035117 | 0.035117 | 0.035117 | 0.0 | 0.43 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.25278 | 0.25278 | 0.25278 | 0.0 | 3.07 Other | | 0.02268 | | | 0.28 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272690.0 ave 272690 max 272690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272690 Ave neighs/atom = 34.086250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.998593462757, Press = 0.417443518535648 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -34085.79 -34085.79 -34383.706 -34383.706 288.13257 288.13257 160960.29 160960.29 145.47564 145.47564 26000 -34082.464 -34082.464 -34380.665 -34380.665 288.40826 288.40826 161145.8 161145.8 -973.4592 -973.4592 Loop time of 8.09054 on 1 procs for 1000 steps with 8000 atoms Performance: 10.679 ns/day, 2.247 hours/ns, 123.601 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.784 | 7.784 | 7.784 | 0.0 | 96.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034828 | 0.034828 | 0.034828 | 0.0 | 0.43 Output | 5.26e-05 | 5.26e-05 | 5.26e-05 | 0.0 | 0.00 Modify | 0.24953 | 0.24953 | 0.24953 | 0.0 | 3.08 Other | | 0.02208 | | | 0.27 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272738.0 ave 272738 max 272738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272738 Ave neighs/atom = 34.092250 Neighbor list builds = 0 Dangerous builds = 0 160988.724908009 LAMMPS calculation completed ed