LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) 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 = 3.5090000 3.5090000 3.5090000 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.090000 35.090000 35.090000) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.090000 35.090000 35.090000) create_atoms CPU = 0.002 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43206.6024531732 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_971738391444_000#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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -3234.5883 -3234.5883 -3300 -3300 253.15 253.15 43206.602 43206.602 1617.0499 1617.0499 1000 -3222.8213 -3222.8213 -3288.6462 -3288.6462 254.74904 254.74904 47043.203 47043.203 149.93702 149.93702 Loop time of 92.4253 on 1 procs for 1000 steps with 2000 atoms Performance: 0.935 ns/day, 25.674 hours/ns, 10.820 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.451 | 91.451 | 91.451 | 0.0 | 98.95 Neigh | 0.4766 | 0.4766 | 0.4766 | 0.0 | 0.52 Comm | 0.090764 | 0.090764 | 0.090764 | 0.0 | 0.10 Output | 0.00020148 | 0.00020148 | 0.00020148 | 0.0 | 0.00 Modify | 0.35104 | 0.35104 | 0.35104 | 0.0 | 0.38 Other | | 0.0552 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3278.00 ave 3278 max 3278 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: 119654.0 ave 119654 max 119654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119654 Ave neighs/atom = 59.827000 Neighbor list builds = 22 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3222.8213 -3222.8213 -3288.6462 -3288.6462 254.74904 254.74904 47043.203 47043.203 149.93702 149.93702 2000 -3223.9199 -3223.9199 -3287.0173 -3287.0173 244.19322 244.19322 47180.094 47180.094 -143.17912 -143.17912 Loop time of 92.6948 on 1 procs for 1000 steps with 2000 atoms Performance: 0.932 ns/day, 25.749 hours/ns, 10.788 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.768 | 91.768 | 91.768 | 0.0 | 99.00 Neigh | 0.43024 | 0.43024 | 0.43024 | 0.0 | 0.46 Comm | 0.090639 | 0.090639 | 0.090639 | 0.0 | 0.10 Output | 0.00018868 | 0.00018868 | 0.00018868 | 0.0 | 0.00 Modify | 0.35041 | 0.35041 | 0.35041 | 0.0 | 0.38 Other | | 0.0558 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3297.00 ave 3297 max 3297 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: 119606.0 ave 119606 max 119606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119606 Ave neighs/atom = 59.803000 Neighbor list builds = 20 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -3223.9199 -3223.9199 -3287.0173 -3287.0173 244.19322 244.19322 47180.094 47180.094 -143.17912 -143.17912 3000 -3219.9491 -3219.9491 -3286.0129 -3286.0129 255.674 255.674 47143.195 47143.195 -70.368364 -70.368364 Loop time of 94.8715 on 1 procs for 1000 steps with 2000 atoms Performance: 0.911 ns/day, 26.353 hours/ns, 10.541 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.901 | 93.901 | 93.901 | 0.0 | 98.98 Neigh | 0.45801 | 0.45801 | 0.45801 | 0.0 | 0.48 Comm | 0.092604 | 0.092604 | 0.092604 | 0.0 | 0.10 Output | 0.00028353 | 0.00028353 | 0.00028353 | 0.0 | 0.00 Modify | 0.36207 | 0.36207 | 0.36207 | 0.0 | 0.38 Other | | 0.05711 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3295.00 ave 3295 max 3295 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: 119648.0 ave 119648 max 119648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119648 Ave neighs/atom = 59.824000 Neighbor list builds = 21 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -3219.9491 -3219.9491 -3286.0129 -3286.0129 255.674 255.674 47143.195 47143.195 -70.368364 -70.368364 4000 -3225.9196 -3225.9196 -3290.4066 -3290.4066 249.57134 249.57134 47118.985 47118.985 -27.885893 -27.885893 Loop time of 96.7924 on 1 procs for 1000 steps with 2000 atoms Performance: 0.893 ns/day, 26.887 hours/ns, 10.331 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.822 | 95.822 | 95.822 | 0.0 | 99.00 Neigh | 0.44927 | 0.44927 | 0.44927 | 0.0 | 0.46 Comm | 0.093141 | 0.093141 | 0.093141 | 0.0 | 0.10 Output | 0.00018578 | 0.00018578 | 0.00018578 | 0.0 | 0.00 Modify | 0.37127 | 0.37127 | 0.37127 | 0.0 | 0.38 Other | | 0.05684 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3309.00 ave 3309 max 3309 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: 119916.0 ave 119916 max 119916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119916 Ave neighs/atom = 59.958000 Neighbor list builds = 21 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -3225.9196 -3225.9196 -3290.4066 -3290.4066 249.57134 249.57134 47118.985 47118.985 -27.885893 -27.885893 5000 -3228.2151 -3228.2151 -3292.6334 -3292.6334 249.30554 249.30554 47182.845 47182.845 -154.08904 -154.08904 Loop time of 95.5843 on 1 procs for 1000 steps with 2000 atoms Performance: 0.904 ns/day, 26.551 hours/ns, 10.462 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.641 | 94.641 | 94.641 | 0.0 | 99.01 Neigh | 0.43136 | 0.43136 | 0.43136 | 0.0 | 0.45 Comm | 0.092605 | 0.092605 | 0.092605 | 0.0 | 0.10 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.36272 | 0.36272 | 0.36272 | 0.0 | 0.38 Other | | 0.0568 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3314.00 ave 3314 max 3314 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: 119734.0 ave 119734 max 119734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119734 Ave neighs/atom = 59.867000 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 246.251511464279, Press = -153.418978262809 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -3228.2151 -3228.2151 -3292.6334 -3292.6334 249.30554 249.30554 47182.845 47182.845 -154.08904 -154.08904 6000 -3229.1008 -3229.1008 -3293.0129 -3293.0129 247.34623 247.34623 47133.827 47133.827 111.96272 111.96272 Loop time of 96.9271 on 1 procs for 1000 steps with 2000 atoms Performance: 0.891 ns/day, 26.924 hours/ns, 10.317 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.944 | 95.944 | 95.944 | 0.0 | 98.99 Neigh | 0.44929 | 0.44929 | 0.44929 | 0.0 | 0.46 Comm | 0.093602 | 0.093602 | 0.093602 | 0.0 | 0.10 Output | 0.00019043 | 0.00019043 | 0.00019043 | 0.0 | 0.00 Modify | 0.38286 | 0.38286 | 0.38286 | 0.0 | 0.39 Other | | 0.05694 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3341.00 ave 3341 max 3341 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: 119384.0 ave 119384 max 119384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119384 Ave neighs/atom = 59.692000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 251.388444898232, Press = -1.22056923017214 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -3229.1008 -3229.1008 -3293.0129 -3293.0129 247.34623 247.34623 47133.827 47133.827 111.96272 111.96272 7000 -3227.2709 -3227.2709 -3292.468 -3292.468 252.3197 252.3197 47115.921 47115.921 73.545933 73.545933 Loop time of 97.1077 on 1 procs for 1000 steps with 2000 atoms Performance: 0.890 ns/day, 26.974 hours/ns, 10.298 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.113 | 96.113 | 96.113 | 0.0 | 98.98 Neigh | 0.456 | 0.456 | 0.456 | 0.0 | 0.47 Comm | 0.094383 | 0.094383 | 0.094383 | 0.0 | 0.10 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.3867 | 0.3867 | 0.3867 | 0.0 | 0.40 Other | | 0.05721 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3344.00 ave 3344 max 3344 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: 119534.0 ave 119534 max 119534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119534 Ave neighs/atom = 59.767000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.315886382932, Press = -0.322246136062508 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -3227.2709 -3227.2709 -3292.468 -3292.468 252.3197 252.3197 47115.921 47115.921 73.545933 73.545933 8000 -3226.8202 -3226.8202 -3292.5642 -3292.5642 254.43624 254.43624 47186.751 47186.751 -43.136787 -43.136787 Loop time of 98.6005 on 1 procs for 1000 steps with 2000 atoms Performance: 0.876 ns/day, 27.389 hours/ns, 10.142 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.608 | 97.608 | 97.608 | 0.0 | 98.99 Neigh | 0.44967 | 0.44967 | 0.44967 | 0.0 | 0.46 Comm | 0.094631 | 0.094631 | 0.094631 | 0.0 | 0.10 Output | 0.00015502 | 0.00015502 | 0.00015502 | 0.0 | 0.00 Modify | 0.39026 | 0.39026 | 0.39026 | 0.0 | 0.40 Other | | 0.0575 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330.00 ave 3330 max 3330 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: 119588.0 ave 119588 max 119588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119588 Ave neighs/atom = 59.794000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.702170018395, Press = -7.8723790566248 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -3226.8202 -3226.8202 -3292.5642 -3292.5642 254.43624 254.43624 47186.751 47186.751 -43.136787 -43.136787 9000 -3226.3604 -3226.3604 -3290.9633 -3290.9633 250.01974 250.01974 47108.442 47108.442 35.327274 35.327274 Loop time of 99.2593 on 1 procs for 1000 steps with 2000 atoms Performance: 0.870 ns/day, 27.572 hours/ns, 10.075 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.227 | 98.227 | 98.227 | 0.0 | 98.96 Neigh | 0.47827 | 0.47827 | 0.47827 | 0.0 | 0.48 Comm | 0.096383 | 0.096383 | 0.096383 | 0.0 | 0.10 Output | 0.00015549 | 0.00015549 | 0.00015549 | 0.0 | 0.00 Modify | 0.39885 | 0.39885 | 0.39885 | 0.0 | 0.40 Other | | 0.05819 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339.00 ave 3339 max 3339 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: 119840.0 ave 119840 max 119840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119840 Ave neighs/atom = 59.920000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 252.741197370255, Press = 3.76121260371078 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -3226.3604 -3226.3604 -3290.9633 -3290.9633 250.01974 250.01974 47108.442 47108.442 35.327274 35.327274 10000 -3227.4558 -3227.4558 -3291.1923 -3291.1923 246.66679 246.66679 47368.127 47368.127 -540.43976 -540.43976 Loop time of 99.0536 on 1 procs for 1000 steps with 2000 atoms Performance: 0.872 ns/day, 27.515 hours/ns, 10.096 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.035 | 98.035 | 98.035 | 0.0 | 98.97 Neigh | 0.4707 | 0.4707 | 0.4707 | 0.0 | 0.48 Comm | 0.095016 | 0.095016 | 0.095016 | 0.0 | 0.10 Output | 0.00015788 | 0.00015788 | 0.00015788 | 0.0 | 0.00 Modify | 0.39372 | 0.39372 | 0.39372 | 0.0 | 0.40 Other | | 0.05864 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355.00 ave 3355 max 3355 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: 119392.0 ave 119392 max 119392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119392 Ave neighs/atom = 59.696000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 252.855397441521, Press = -9.0806533512901 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -3227.4558 -3227.4558 -3291.1923 -3291.1923 246.66679 246.66679 47368.127 47368.127 -540.43976 -540.43976 11000 -3227.7384 -3227.7384 -3293.0792 -3293.0792 252.87581 252.87581 46899.883 46899.883 596.67403 596.67403 Loop time of 95.9941 on 1 procs for 1000 steps with 2000 atoms Performance: 0.900 ns/day, 26.665 hours/ns, 10.417 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.017 | 95.017 | 95.017 | 0.0 | 98.98 Neigh | 0.44746 | 0.44746 | 0.44746 | 0.0 | 0.47 Comm | 0.093057 | 0.093057 | 0.093057 | 0.0 | 0.10 Output | 0.000156 | 0.000156 | 0.000156 | 0.0 | 0.00 Modify | 0.3797 | 0.3797 | 0.3797 | 0.0 | 0.40 Other | | 0.05655 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339.00 ave 3339 max 3339 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: 120478.0 ave 120478 max 120478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120478 Ave neighs/atom = 60.239000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.679160472591, Press = -1.13606764936915 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -3227.7384 -3227.7384 -3293.0792 -3293.0792 252.87581 252.87581 46899.883 46899.883 596.67403 596.67403 12000 -3225.0344 -3225.0344 -3291.2735 -3291.2735 256.35196 256.35196 47283.38 47283.38 -219.62885 -219.62885 Loop time of 97.3494 on 1 procs for 1000 steps with 2000 atoms Performance: 0.888 ns/day, 27.041 hours/ns, 10.272 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.364 | 96.364 | 96.364 | 0.0 | 98.99 Neigh | 0.45169 | 0.45169 | 0.45169 | 0.0 | 0.46 Comm | 0.093043 | 0.093043 | 0.093043 | 0.0 | 0.10 Output | 0.00019508 | 0.00019508 | 0.00019508 | 0.0 | 0.00 Modify | 0.38298 | 0.38298 | 0.38298 | 0.0 | 0.39 Other | | 0.05754 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3345.00 ave 3345 max 3345 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: 119440.0 ave 119440 max 119440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119440 Ave neighs/atom = 59.720000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.45569125591, Press = 0.120138291124761 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -3225.0344 -3225.0344 -3291.2735 -3291.2735 256.35196 256.35196 47283.38 47283.38 -219.62885 -219.62885 13000 -3226.1328 -3226.1328 -3290.9351 -3290.9351 250.79129 250.79129 47197.203 47197.203 -65.788677 -65.788677 Loop time of 97.8725 on 1 procs for 1000 steps with 2000 atoms Performance: 0.883 ns/day, 27.187 hours/ns, 10.217 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.91 | 96.91 | 96.91 | 0.0 | 99.02 Neigh | 0.42295 | 0.42295 | 0.42295 | 0.0 | 0.43 Comm | 0.094469 | 0.094469 | 0.094469 | 0.0 | 0.10 Output | 0.0001538 | 0.0001538 | 0.0001538 | 0.0 | 0.00 Modify | 0.38739 | 0.38739 | 0.38739 | 0.0 | 0.40 Other | | 0.0572 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333.00 ave 3333 max 3333 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: 119642.0 ave 119642 max 119642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119642 Ave neighs/atom = 59.821000 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 252.559895184713, Press = -0.712681176861988 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -3226.1328 -3226.1328 -3290.9351 -3290.9351 250.79129 250.79129 47197.203 47197.203 -65.788677 -65.788677 14000 -3228.707 -3228.707 -3292.4983 -3292.4983 246.8787 246.8787 47089.515 47089.515 41.312184 41.312184 Loop time of 99.7655 on 1 procs for 1000 steps with 2000 atoms Performance: 0.866 ns/day, 27.713 hours/ns, 10.024 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.783 | 98.783 | 98.783 | 0.0 | 99.02 Neigh | 0.43148 | 0.43148 | 0.43148 | 0.0 | 0.43 Comm | 0.094848 | 0.094848 | 0.094848 | 0.0 | 0.10 Output | 0.00015442 | 0.00015442 | 0.00015442 | 0.0 | 0.00 Modify | 0.39781 | 0.39781 | 0.39781 | 0.0 | 0.40 Other | | 0.05802 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3352.00 ave 3352 max 3352 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: 119618.0 ave 119618 max 119618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119618 Ave neighs/atom = 59.809000 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 252.490566398972, Press = -1.00929100260349 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -3228.707 -3228.707 -3292.4983 -3292.4983 246.8787 246.8787 47089.515 47089.515 41.312184 41.312184 15000 -3228.154 -3228.154 -3293.0425 -3293.0425 251.12519 251.12519 47165.667 47165.667 -145.32617 -145.32617 Loop time of 99.5693 on 1 procs for 1000 steps with 2000 atoms Performance: 0.868 ns/day, 27.658 hours/ns, 10.043 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.59 | 98.59 | 98.59 | 0.0 | 99.02 Neigh | 0.43469 | 0.43469 | 0.43469 | 0.0 | 0.44 Comm | 0.094325 | 0.094325 | 0.094325 | 0.0 | 0.09 Output | 0.00015486 | 0.00015486 | 0.00015486 | 0.0 | 0.00 Modify | 0.39293 | 0.39293 | 0.39293 | 0.0 | 0.39 Other | | 0.05744 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3303.00 ave 3303 max 3303 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: 119812.0 ave 119812 max 119812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119812 Ave neighs/atom = 59.906000 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 252.567784917718, Press = -0.214131081582349 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -3228.154 -3228.154 -3293.0425 -3293.0425 251.12519 251.12519 47165.667 47165.667 -145.32617 -145.32617 16000 -3226.1221 -3226.1221 -3291.4251 -3291.4251 252.7294 252.7294 47211.657 47211.657 -38.902418 -38.902418 Loop time of 98.6906 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.414 hours/ns, 10.133 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.705 | 97.705 | 97.705 | 0.0 | 99.00 Neigh | 0.4448 | 0.4448 | 0.4448 | 0.0 | 0.45 Comm | 0.094503 | 0.094503 | 0.094503 | 0.0 | 0.10 Output | 0.00019634 | 0.00019634 | 0.00019634 | 0.0 | 0.00 Modify | 0.38894 | 0.38894 | 0.38894 | 0.0 | 0.39 Other | | 0.05726 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3341.00 ave 3341 max 3341 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: 119480.0 ave 119480 max 119480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119480 Ave neighs/atom = 59.740000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 252.679404606097, Press = -3.36273201131441 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -3226.1221 -3226.1221 -3291.4251 -3291.4251 252.7294 252.7294 47211.657 47211.657 -38.902418 -38.902418 17000 -3227.6245 -3227.6245 -3291.18 -3291.18 245.96622 245.96622 47051.692 47051.692 130.56025 130.56025 Loop time of 97.6028 on 1 procs for 1000 steps with 2000 atoms Performance: 0.885 ns/day, 27.112 hours/ns, 10.246 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.597 | 96.597 | 96.597 | 0.0 | 98.97 Neigh | 0.46796 | 0.46796 | 0.46796 | 0.0 | 0.48 Comm | 0.095127 | 0.095127 | 0.095127 | 0.0 | 0.10 Output | 0.00015254 | 0.00015254 | 0.00015254 | 0.0 | 0.00 Modify | 0.38551 | 0.38551 | 0.38551 | 0.0 | 0.39 Other | | 0.05685 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348.00 ave 3348 max 3348 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: 120044.0 ave 120044 max 120044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120044 Ave neighs/atom = 60.022000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 252.880096917063, Press = 2.55306216357994 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -3227.6245 -3227.6245 -3291.18 -3291.18 245.96622 245.96622 47051.692 47051.692 130.56025 130.56025 18000 -3227.9608 -3227.9608 -3291.5529 -3291.5529 246.10813 246.10813 47238.613 47238.613 -168.97739 -168.97739 Loop time of 98.3392 on 1 procs for 1000 steps with 2000 atoms Performance: 0.879 ns/day, 27.316 hours/ns, 10.169 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.374 | 97.374 | 97.374 | 0.0 | 99.02 Neigh | 0.42356 | 0.42356 | 0.42356 | 0.0 | 0.43 Comm | 0.094485 | 0.094485 | 0.094485 | 0.0 | 0.10 Output | 0.00015504 | 0.00015504 | 0.00015504 | 0.0 | 0.00 Modify | 0.38962 | 0.38962 | 0.38962 | 0.0 | 0.40 Other | | 0.0577 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3315.00 ave 3315 max 3315 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: 119296.0 ave 119296 max 119296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119296 Ave neighs/atom = 59.648000 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 252.935214101911, Press = -2.46927258579648 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly ste bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -3216.9638 -3216.9638 -3287.9512 -3287.9512 274.72873 274.72873 47436.542 47436.542 -329.67287 -329.67287 19000 -3217.2411 -3217.2411 -3287.897 -3287.897 273.44546 273.44546 47313.719 47313.719 -192.99305 -192.99305 Loop time of 99.2412 on 1 procs for 1000 steps with 2000 atoms Performance: 0.871 ns/day, 27.567 hours/ns, 10.076 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.206 | 98.206 | 98.206 | 0.0 | 98.96 Neigh | 0.48212 | 0.48212 | 0.48212 | 0.0 | 0.49 Comm | 0.096288 | 0.096288 | 0.096288 | 0.0 | 0.10 Output | 0.00024049 | 0.00024049 | 0.00024049 | 0.0 | 0.00 Modify | 0.3997 | 0.3997 | 0.3997 | 0.0 | 0.40 Other | | 0.05727 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3330.00 ave 3330 max 3330 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: 119334.0 ave 119334 max 119334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119334 Ave neighs/atom = 59.667000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.454723999999, Press = 1.25513697437954 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -3217.2411 -3217.2411 -3287.897 -3287.897 273.44546 273.44546 47313.719 47313.719 -192.99305 -192.99305 20000 -3218.2572 -3218.2572 -3287.1953 -3287.1953 266.79723 266.79723 47129.125 47129.125 258.60814 258.60814 Loop time of 96.8079 on 1 procs for 1000 steps with 2000 atoms Performance: 0.892 ns/day, 26.891 hours/ns, 10.330 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.818 | 95.818 | 95.818 | 0.0 | 98.98 Neigh | 0.4521 | 0.4521 | 0.4521 | 0.0 | 0.47 Comm | 0.093891 | 0.093891 | 0.093891 | 0.0 | 0.10 Output | 0.00019505 | 0.00019505 | 0.00019505 | 0.0 | 0.00 Modify | 0.38655 | 0.38655 | 0.38655 | 0.0 | 0.40 Other | | 0.05681 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3335.00 ave 3335 max 3335 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: 119506.0 ave 119506 max 119506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119506 Ave neighs/atom = 59.753000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.528678621693, Press = -1.11834511117151 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -3218.2572 -3218.2572 -3287.1953 -3287.1953 266.79723 266.79723 47129.125 47129.125 258.60814 258.60814 21000 -3217.1207 -3217.1207 -3286.1683 -3286.1683 267.22113 267.22113 47144.889 47144.889 198.19338 198.19338 Loop time of 97.8974 on 1 procs for 1000 steps with 2000 atoms Performance: 0.883 ns/day, 27.194 hours/ns, 10.215 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.904 | 96.904 | 96.904 | 0.0 | 98.99 Neigh | 0.45223 | 0.45223 | 0.45223 | 0.0 | 0.46 Comm | 0.094017 | 0.094017 | 0.094017 | 0.0 | 0.10 Output | 0.00019374 | 0.00019374 | 0.00019374 | 0.0 | 0.00 Modify | 0.38982 | 0.38982 | 0.38982 | 0.0 | 0.40 Other | | 0.05674 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3320.00 ave 3320 max 3320 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: 119606.0 ave 119606 max 119606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119606 Ave neighs/atom = 59.803000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.552906290757, Press = 2.45371606876736 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -3217.1207 -3217.1207 -3286.1683 -3286.1683 267.22113 267.22113 47144.889 47144.889 198.19338 198.19338 22000 -3218.5834 -3218.5834 -3288.6858 -3288.6858 271.30365 271.30365 47357.103 47357.103 -277.35392 -277.35392 Loop time of 97.3109 on 1 procs for 1000 steps with 2000 atoms Performance: 0.888 ns/day, 27.031 hours/ns, 10.276 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.32 | 96.32 | 96.32 | 0.0 | 98.98 Neigh | 0.45015 | 0.45015 | 0.45015 | 0.0 | 0.46 Comm | 0.093327 | 0.093327 | 0.093327 | 0.0 | 0.10 Output | 0.00016675 | 0.00016675 | 0.00016675 | 0.0 | 0.00 Modify | 0.3899 | 0.3899 | 0.3899 | 0.0 | 0.40 Other | | 0.05758 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3354.00 ave 3354 max 3354 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: 119356.0 ave 119356 max 119356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119356 Ave neighs/atom = 59.678000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.592784668806, Press = 0.426672478421753 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -3218.5834 -3218.5834 -3288.6858 -3288.6858 271.30365 271.30365 47357.103 47357.103 -277.35392 -277.35392 23000 -3215.9731 -3215.9731 -3287.1299 -3287.1299 275.38403 275.38403 47234.428 47234.428 158.08133 158.08133 Loop time of 99.2052 on 1 procs for 1000 steps with 2000 atoms Performance: 0.871 ns/day, 27.557 hours/ns, 10.080 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.183 | 98.183 | 98.183 | 0.0 | 98.97 Neigh | 0.47156 | 0.47156 | 0.47156 | 0.0 | 0.48 Comm | 0.095044 | 0.095044 | 0.095044 | 0.0 | 0.10 Output | 0.00015461 | 0.00015461 | 0.00015461 | 0.0 | 0.00 Modify | 0.39747 | 0.39747 | 0.39747 | 0.0 | 0.40 Other | | 0.05764 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3321.00 ave 3321 max 3321 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: 119614.0 ave 119614 max 119614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119614 Ave neighs/atom = 59.807000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.64469868917, Press = -0.305078688221381 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -3215.9731 -3215.9731 -3287.1299 -3287.1299 275.38403 275.38403 47234.428 47234.428 158.08133 158.08133 24000 -3214.1876 -3214.1876 -3287.0837 -3287.0837 282.1155 282.1155 47170.336 47170.336 188.51772 188.51772 Loop time of 96.4432 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.790 hours/ns, 10.369 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.428 | 95.428 | 95.428 | 0.0 | 98.95 Neigh | 0.48354 | 0.48354 | 0.48354 | 0.0 | 0.50 Comm | 0.092947 | 0.092947 | 0.092947 | 0.0 | 0.10 Output | 0.00015564 | 0.00015564 | 0.00015564 | 0.0 | 0.00 Modify | 0.38189 | 0.38189 | 0.38189 | 0.0 | 0.40 Other | | 0.05618 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326.00 ave 3326 max 3326 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: 119704.0 ave 119704 max 119704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119704 Ave neighs/atom = 59.852000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.733736404328, Press = 1.73435042012427 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -3214.1876 -3214.1876 -3287.0837 -3287.0837 282.1155 282.1155 47170.336 47170.336 188.51772 188.51772 25000 -3217.5083 -3217.5083 -3287.8352 -3287.8352 272.17247 272.17247 47338.257 47338.257 -189.69947 -189.69947 Loop time of 96.9422 on 1 procs for 1000 steps with 2000 atoms Performance: 0.891 ns/day, 26.928 hours/ns, 10.315 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.93 | 95.93 | 95.93 | 0.0 | 98.96 Neigh | 0.47463 | 0.47463 | 0.47463 | 0.0 | 0.49 Comm | 0.094473 | 0.094473 | 0.094473 | 0.0 | 0.10 Output | 0.00015394 | 0.00015394 | 0.00015394 | 0.0 | 0.00 Modify | 0.38612 | 0.38612 | 0.38612 | 0.0 | 0.40 Other | | 0.05647 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340.00 ave 3340 max 3340 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: 119228.0 ave 119228 max 119228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119228 Ave neighs/atom = 59.614000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.881760112867, Press = 0.830845155773855 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -3217.5083 -3217.5083 -3287.8352 -3287.8352 272.17247 272.17247 47338.257 47338.257 -189.69947 -189.69947 26000 -3217.9418 -3217.9418 -3289.3155 -3289.3155 276.22343 276.22343 47406.762 47406.762 -379.45953 -379.45953 Loop time of 99.1693 on 1 procs for 1000 steps with 2000 atoms Performance: 0.871 ns/day, 27.547 hours/ns, 10.084 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.138 | 98.138 | 98.138 | 0.0 | 98.96 Neigh | 0.48283 | 0.48283 | 0.48283 | 0.0 | 0.49 Comm | 0.095453 | 0.095453 | 0.095453 | 0.0 | 0.10 Output | 0.00015291 | 0.00015291 | 0.00015291 | 0.0 | 0.00 Modify | 0.39538 | 0.39538 | 0.39538 | 0.0 | 0.40 Other | | 0.05717 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3335.00 ave 3335 max 3335 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: 119386.0 ave 119386 max 119386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119386 Ave neighs/atom = 59.693000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.9249451082, Press = -0.909722239321575 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -3217.9418 -3217.9418 -3289.3155 -3289.3155 276.22343 276.22343 47406.762 47406.762 -379.45953 -379.45953 27000 -3220.2693 -3220.2693 -3289.8614 -3289.8614 269.3285 269.3285 46981.822 46981.822 593.7453 593.7453 Loop time of 96.4759 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.799 hours/ns, 10.365 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.474 | 95.474 | 95.474 | 0.0 | 98.96 Neigh | 0.47103 | 0.47103 | 0.47103 | 0.0 | 0.49 Comm | 0.092361 | 0.092361 | 0.092361 | 0.0 | 0.10 Output | 0.00015308 | 0.00015308 | 0.00015308 | 0.0 | 0.00 Modify | 0.38178 | 0.38178 | 0.38178 | 0.0 | 0.40 Other | | 0.0563 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3371.00 ave 3371 max 3371 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: 119672.0 ave 119672 max 119672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119672 Ave neighs/atom = 59.836000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.914693601842, Press = -0.476489500447734 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -3220.2693 -3220.2693 -3289.8614 -3289.8614 269.3285 269.3285 46981.822 46981.822 593.7453 593.7453 28000 -3216.7007 -3216.7007 -3287.7378 -3287.7378 274.92077 274.92077 47183.26 47183.26 244.20925 244.20925 Loop time of 95.8573 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.627 hours/ns, 10.432 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.864 | 94.864 | 94.864 | 0.0 | 98.96 Neigh | 0.46703 | 0.46703 | 0.46703 | 0.0 | 0.49 Comm | 0.092079 | 0.092079 | 0.092079 | 0.0 | 0.10 Output | 0.00015421 | 0.00015421 | 0.00015421 | 0.0 | 0.00 Modify | 0.37767 | 0.37767 | 0.37767 | 0.0 | 0.39 Other | | 0.05605 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3313.00 ave 3313 max 3313 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: 119552.0 ave 119552 max 119552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119552 Ave neighs/atom = 59.776000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.858262571612, Press = 1.96046954008019 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -3216.7007 -3216.7007 -3287.7378 -3287.7378 274.92077 274.92077 47183.26 47183.26 244.20925 244.20925 29000 -3218.1901 -3218.1901 -3289.3009 -3289.3009 275.20641 275.20641 47242.354 47242.354 11.844761 11.844761 Loop time of 96.426 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.785 hours/ns, 10.371 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 | 95.428 | 95.428 | 95.428 | 0.0 | 98.96 Neigh | 0.4718 | 0.4718 | 0.4718 | 0.0 | 0.49 Comm | 0.092699 | 0.092699 | 0.092699 | 0.0 | 0.10 Output | 0.00030127 | 0.00030127 | 0.00030127 | 0.0 | 0.00 Modify | 0.37825 | 0.37825 | 0.37825 | 0.0 | 0.39 Other | | 0.05531 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3347.00 ave 3347 max 3347 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: 119732.0 ave 119732 max 119732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119732 Ave neighs/atom = 59.866000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.859325571592, Press = 1.23954571963842 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -3218.1901 -3218.1901 -3289.3009 -3289.3009 275.20641 275.20641 47242.354 47242.354 11.844761 11.844761 30000 -3217.8478 -3217.8478 -3286.5199 -3286.5199 265.7684 265.7684 47285.473 47285.473 -250.93798 -250.93798 Loop time of 97.6149 on 1 procs for 1000 steps with 2000 atoms Performance: 0.885 ns/day, 27.115 hours/ns, 10.244 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.623 | 96.623 | 96.623 | 0.0 | 98.98 Neigh | 0.4538 | 0.4538 | 0.4538 | 0.0 | 0.46 Comm | 0.093149 | 0.093149 | 0.093149 | 0.0 | 0.10 Output | 0.00022522 | 0.00022522 | 0.00022522 | 0.0 | 0.00 Modify | 0.38842 | 0.38842 | 0.38842 | 0.0 | 0.40 Other | | 0.05675 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3313.00 ave 3313 max 3313 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: 119680.0 ave 119680 max 119680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119680 Ave neighs/atom = 59.840000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.968615065462, Press = 0.39369977348402 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -3217.8478 -3217.8478 -3286.5199 -3286.5199 265.7684 265.7684 47285.473 47285.473 -250.93798 -250.93798 31000 -3215.84 -3215.84 -3287.5893 -3287.5893 277.67729 277.67729 47112.248 47112.248 333.48331 333.48331 Loop time of 96.1206 on 1 procs for 1000 steps with 2000 atoms Performance: 0.899 ns/day, 26.700 hours/ns, 10.404 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.112 | 95.112 | 95.112 | 0.0 | 98.95 Neigh | 0.47747 | 0.47747 | 0.47747 | 0.0 | 0.50 Comm | 0.092956 | 0.092956 | 0.092956 | 0.0 | 0.10 Output | 0.00018616 | 0.00018616 | 0.00018616 | 0.0 | 0.00 Modify | 0.38107 | 0.38107 | 0.38107 | 0.0 | 0.40 Other | | 0.05654 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339.00 ave 3339 max 3339 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: 119818.0 ave 119818 max 119818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119818 Ave neighs/atom = 59.909000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.984101512933, Press = 0.684687582584166 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -3215.84 -3215.84 -3287.5893 -3287.5893 277.67729 277.67729 47112.248 47112.248 333.48331 333.48331 32000 -3214.1188 -3214.1188 -3285.1457 -3285.1457 274.88164 274.88164 47460.403 47460.403 -386.29096 -386.29096 Loop time of 96.2549 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.737 hours/ns, 10.389 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.248 | 95.248 | 95.248 | 0.0 | 98.95 Neigh | 0.47749 | 0.47749 | 0.47749 | 0.0 | 0.50 Comm | 0.093102 | 0.093102 | 0.093102 | 0.0 | 0.10 Output | 0.00021158 | 0.00021158 | 0.00021158 | 0.0 | 0.00 Modify | 0.3806 | 0.3806 | 0.3806 | 0.0 | 0.40 Other | | 0.05591 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3335.00 ave 3335 max 3335 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: 119500.0 ave 119500 max 119500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119500 Ave neighs/atom = 59.750000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.995075005008, Press = 1.68388550545099 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -3214.1188 -3214.1188 -3285.1457 -3285.1457 274.88164 274.88164 47460.403 47460.403 -386.29096 -386.29096 33000 -3218.0914 -3218.0914 -3287.3531 -3287.3531 268.04996 268.04996 47362.056 47362.056 -242.64737 -242.64737 Loop time of 97.5227 on 1 procs for 1000 steps with 2000 atoms Performance: 0.886 ns/day, 27.090 hours/ns, 10.254 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.486 | 96.486 | 96.486 | 0.0 | 98.94 Neigh | 0.49477 | 0.49477 | 0.49477 | 0.0 | 0.51 Comm | 0.094097 | 0.094097 | 0.094097 | 0.0 | 0.10 Output | 0.00018661 | 0.00018661 | 0.00018661 | 0.0 | 0.00 Modify | 0.39137 | 0.39137 | 0.39137 | 0.0 | 0.40 Other | | 0.05608 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3317.00 ave 3317 max 3317 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: 119216.0 ave 119216 max 119216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119216 Ave neighs/atom = 59.608000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 273.079328385614, Press = -0.628696593555145 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -3218.0914 -3218.0914 -3287.3531 -3287.3531 268.04996 268.04996 47362.056 47362.056 -242.64737 -242.64737 34000 -3215.4085 -3215.4085 -3287.9181 -3287.9181 280.61967 280.61967 47153.044 47153.044 110.78137 110.78137 Loop time of 96.9264 on 1 procs for 1000 steps with 2000 atoms Performance: 0.891 ns/day, 26.924 hours/ns, 10.317 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.917 | 95.917 | 95.917 | 0.0 | 98.96 Neigh | 0.47584 | 0.47584 | 0.47584 | 0.0 | 0.49 Comm | 0.093574 | 0.093574 | 0.093574 | 0.0 | 0.10 Output | 0.00015654 | 0.00015654 | 0.00015654 | 0.0 | 0.00 Modify | 0.38423 | 0.38423 | 0.38423 | 0.0 | 0.40 Other | | 0.05585 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3316.00 ave 3316 max 3316 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: 119718.0 ave 119718 max 119718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119718 Ave neighs/atom = 59.859000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 273.144251343706, Press = 0.342535619247253 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -3215.4085 -3215.4085 -3287.9181 -3287.9181 280.61967 280.61967 47153.044 47153.044 110.78137 110.78137 35000 -3215.5799 -3215.5799 -3287.0379 -3287.0379 276.55008 276.55008 47317.441 47317.441 -161.37843 -161.37843 Loop time of 94.9177 on 1 procs for 1000 steps with 2000 atoms Performance: 0.910 ns/day, 26.366 hours/ns, 10.535 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.946 | 93.946 | 93.946 | 0.0 | 98.98 Neigh | 0.45102 | 0.45102 | 0.45102 | 0.0 | 0.48 Comm | 0.090976 | 0.090976 | 0.090976 | 0.0 | 0.10 Output | 0.00015186 | 0.00015186 | 0.00015186 | 0.0 | 0.00 Modify | 0.37405 | 0.37405 | 0.37405 | 0.0 | 0.39 Other | | 0.05535 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3328.00 ave 3328 max 3328 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: 119654.0 ave 119654 max 119654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119654 Ave neighs/atom = 59.827000 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 273.162481094103, Press = 1.06566986344998 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -3215.5799 -3215.5799 -3287.0379 -3287.0379 276.55008 276.55008 47317.441 47317.441 -161.37843 -161.37843 36000 -3218.1818 -3218.1818 -3289.5258 -3289.5258 276.10867 276.10867 47325.666 47325.666 -157.96248 -157.96248 Loop time of 95.918 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.644 hours/ns, 10.426 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.921 | 94.921 | 94.921 | 0.0 | 98.96 Neigh | 0.47036 | 0.47036 | 0.47036 | 0.0 | 0.49 Comm | 0.092953 | 0.092953 | 0.092953 | 0.0 | 0.10 Output | 0.00015376 | 0.00015376 | 0.00015376 | 0.0 | 0.00 Modify | 0.3772 | 0.3772 | 0.3772 | 0.0 | 0.39 Other | | 0.0563 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3305.00 ave 3305 max 3305 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: 119338.0 ave 119338 max 119338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119338 Ave neighs/atom = 59.669000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 273.174687876778, Press = 0.250960304303841 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -3218.1818 -3218.1818 -3289.5258 -3289.5258 276.10867 276.10867 47325.666 47325.666 -157.96248 -157.96248 37000 -3215.4113 -3215.4113 -3286.0349 -3286.0349 273.32072 273.32072 47212.694 47212.694 87.501695 87.501695 Loop time of 96.5009 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.806 hours/ns, 10.363 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.494 | 95.494 | 95.494 | 0.0 | 98.96 Neigh | 0.47354 | 0.47354 | 0.47354 | 0.0 | 0.49 Comm | 0.093489 | 0.093489 | 0.093489 | 0.0 | 0.10 Output | 0.00015658 | 0.00015658 | 0.00015658 | 0.0 | 0.00 Modify | 0.38378 | 0.38378 | 0.38378 | 0.0 | 0.40 Other | | 0.05623 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram:00 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3320.00 ave 3320 max 3320 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: 120200.0 ave 120200 max 120200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120200 Ave neighs/atom = 60.100000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.628351361851, Press = 0.0835271718990657 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -3205.342 -3205.342 -3281.2819 -3281.2819 293.89529 293.89529 46847.069 46847.069 1234.0408 1234.0408 38000 -3208.8039 -3208.8039 -3283.1324 -3283.1324 287.65887 287.65887 47357.636 47357.636 -120.40362 -120.40362 Loop time of 96.2215 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.728 hours/ns, 10.393 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.199 | 95.199 | 95.199 | 0.0 | 98.94 Neigh | 0.49198 | 0.49198 | 0.49198 | 0.0 | 0.51 Comm | 0.093803 | 0.093803 | 0.093803 | 0.0 | 0.10 Output | 0.00015791 | 0.00015791 | 0.00015791 | 0.0 | 0.00 Modify | 0.37983 | 0.37983 | 0.37983 | 0.0 | 0.39 Other | | 0.05718 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3353.00 ave 3353 max 3353 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: 119594.0 ave 119594 max 119594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119594 Ave neighs/atom = 59.797000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.619571810115, Press = 1.00535785180301 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -3208.8039 -3208.8039 -3283.1324 -3283.1324 287.65887 287.65887 47357.636 47357.636 -120.40362 -120.40362 39000 -3206.6398 -3206.6398 -3283.6668 -3283.6668 298.10247 298.10247 47418.638 47418.638 -142.39161 -142.39161 Loop time of 95.9153 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.643 hours/ns, 10.426 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.897 | 94.897 | 94.897 | 0.0 | 98.94 Neigh | 0.48563 | 0.48563 | 0.48563 | 0.0 | 0.51 Comm | 0.093064 | 0.093064 | 0.093064 | 0.0 | 0.10 Output | 0.00021797 | 0.00021797 | 0.00021797 | 0.0 | 0.00 Modify | 0.38222 | 0.38222 | 0.38222 | 0.0 | 0.40 Other | | 0.0572 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3349.00 ave 3349 max 3349 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: 119018.0 ave 119018 max 119018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119018 Ave neighs/atom = 59.509000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.608953846932, Press = -0.13284212019635 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -3206.6398 -3206.6398 -3283.6668 -3283.6668 298.10247 298.10247 47418.638 47418.638 -142.39161 -142.39161 40000 -3205.1315 -3205.1315 -3281.0788 -3281.0788 293.92367 293.92367 47385.276 47385.276 -54.099667 -54.099667 Loop time of 95.4661 on 1 procs for 1000 steps with 2000 atoms Performance: 0.905 ns/day, 26.518 hours/ns, 10.475 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.467 | 94.467 | 94.467 | 0.0 | 98.95 Neigh | 0.47118 | 0.47118 | 0.47118 | 0.0 | 0.49 Comm | 0.092836 | 0.092836 | 0.092836 | 0.0 | 0.10 Output | 0.00015389 | 0.00015389 | 0.00015389 | 0.0 | 0.00 Modify | 0.37788 | 0.37788 | 0.37788 | 0.0 | 0.40 Other | | 0.05679 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3368.00 ave 3368 max 3368 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: 119264.0 ave 119264 max 119264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119264 Ave neighs/atom = 59.632000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.5987848536, Press = -0.165522245375786 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -3205.1315 -3205.1315 -3281.0788 -3281.0788 293.92367 293.92367 47385.276 47385.276 -54.099667 -54.099667 41000 -3206.1295 -3206.1295 -3283.322 -3283.322 298.74316 298.74316 47248.413 47248.413 167.12953 167.12953 Loop time of 94.8416 on 1 procs for 1000 steps with 2000 atoms Performance: 0.911 ns/day, 26.345 hours/ns, 10.544 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.856 | 93.856 | 93.856 | 0.0 | 98.96 Neigh | 0.46066 | 0.46066 | 0.46066 | 0.0 | 0.49 Comm | 0.092286 | 0.092286 | 0.092286 | 0.0 | 0.10 Output | 0.00015527 | 0.00015527 | 0.00015527 | 0.0 | 0.00 Modify | 0.37629 | 0.37629 | 0.37629 | 0.0 | 0.40 Other | | 0.05647 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3335.00 ave 3335 max 3335 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: 119674.0 ave 119674 max 119674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119674 Ave neighs/atom = 59.837000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.59677326393, Press = 0.348198694599278 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -3206.1295 -3206.1295 -3283.322 -3283.322 298.74316 298.74316 47248.413 47248.413 167.12953 167.12953 42000 -3210.6384 -3210.6384 -3284.6117 -3284.6117 286.28435 286.28435 47389.637 47389.637 -312.59926 -312.59926 Loop time of 95.6718 on 1 procs for 1000 steps with 2000 atoms Performance: 0.903 ns/day, 26.575 hours/ns, 10.452 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.648 | 94.648 | 94.648 | 0.0 | 98.93 Neigh | 0.49267 | 0.49267 | 0.49267 | 0.0 | 0.51 Comm | 0.094078 | 0.094078 | 0.094078 | 0.0 | 0.10 Output | 0.0002033 | 0.0002033 | 0.0002033 | 0.0 | 0.00 Modify | 0.38005 | 0.38005 | 0.38005 | 0.0 | 0.40 Other | | 0.05707 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3364.00 ave 3364 max 3364 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: 119342.0 ave 119342 max 119342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119342 Ave neighs/atom = 59.671000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.584609775318, Press = 1.2151752635509 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -3210.6384 -3210.6384 -3284.6117 -3284.6117 286.28435 286.28435 47389.637 47389.637 -312.59926 -312.59926 43000 -3208.0128 -3208.0128 -3280.9724 -3280.9724 282.3611 282.3611 47561.833 47561.833 -634.50905 -634.50905 Loop time of 97.0911 on 1 procs for 1000 steps with 2000 atoms Performance: 0.890 ns/day, 26.970 hours/ns, 10.300 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.06 | 96.06 | 96.06 | 0.0 | 98.94 Neigh | 0.4897 | 0.4897 | 0.4897 | 0.0 | 0.50 Comm | 0.094617 | 0.094617 | 0.094617 | 0.0 | 0.10 Output | 0.00019509 | 0.00019509 | 0.00019509 | 0.0 | 0.00 Modify | 0.38931 | 0.38931 | 0.38931 | 0.0 | 0.40 Other | | 0.05736 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3342.00 ave 3342 max 3342 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: 118834.0 ave 118834 max 118834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118834 Ave neighs/atom = 59.417000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.535475617296, Press = -0.0898952531843685 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -3208.0128 -3208.0128 -3280.9724 -3280.9724 282.3611 282.3611 47561.833 47561.833 -634.50905 -634.50905 44000 -3204.5863 -3204.5863 -3280.2579 -3280.2579 292.85705 292.85705 47355.693 47355.693 -110.11247 -110.11247 Loop time of 96.9134 on 1 procs for 1000 steps with 2000 atoms Performance: 0.892 ns/day, 26.920 hours/ns, 10.318 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 | 95.877 | 95.877 | 95.877 | 0.0 | 98.93 Neigh | 0.49739 | 0.49739 | 0.49739 | 0.0 | 0.51 Comm | 0.093844 | 0.093844 | 0.093844 | 0.0 | 0.10 Output | 0.00018929 | 0.00018929 | 0.00018929 | 0.0 | 0.00 Modify | 0.38848 | 0.38848 | 0.38848 | 0.0 | 0.40 Other | | 0.05673 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324.00 ave 3324 max 3324 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: 119074.0 ave 119074 max 119074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119074 Ave neighs/atom = 59.537000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.563263494939, Press = -0.875654103276463 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -3204.5863 -3204.5863 -3280.2579 -3280.2579 292.85705 292.85705 47355.693 47355.693 -110.11247 -110.11247 45000 -3205.156 -3205.156 -3282.2336 -3282.2336 298.29835 298.29835 47217.438 47217.438 207.68407 207.68407 Loop time of 97.8525 on 1 procs for 1000 steps with 2000 atoms Performance: 0.883 ns/day, 27.181 hours/ns, 10.219 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.827 | 96.827 | 96.827 | 0.0 | 98.95 Neigh | 0.47812 | 0.47812 | 0.47812 | 0.0 | 0.49 Comm | 0.095624 | 0.095624 | 0.095624 | 0.0 | 0.10 Output | 0.00019497 | 0.00019497 | 0.00019497 | 0.0 | 0.00 Modify | 0.39339 | 0.39339 | 0.39339 | 0.0 | 0.40 Other | | 0.05792 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3351.00 ave 3351 max 3351 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: 119608.0 ave 119608 max 119608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119608 Ave neighs/atom = 59.804000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.531337756838, Press = 0.0912055858109599 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -3205.156 -3205.156 -3282.2336 -3282.2336 298.29835 298.29835 47217.438 47217.438 207.68407 207.68407 46000 -3205.9838 -3205.9838 -3282.6679 -3282.6679 296.77538 296.77538 47351.801 47351.801 -117.96294 -117.96294 Loop time of 96.1777 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.716 hours/ns, 10.397 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.157 | 95.157 | 95.157 | 0.0 | 98.94 Neigh | 0.48682 | 0.48682 | 0.48682 | 0.0 | 0.51 Comm | 0.094734 | 0.094734 | 0.094734 | 0.0 | 0.10 Output | 0.00015671 | 0.00015671 | 0.00015671 | 0.0 | 0.00 Modify | 0.3823 | 0.3823 | 0.3823 | 0.0 | 0.40 Other | | 0.05668 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3351.00 ave 3351 max 3351 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: 119474.0 ave 119474 max 119474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119474 Ave neighs/atom = 59.737000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.497039562981, Press = 0.134644622043245 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -3205.9838 -3205.9838 -3282.6679 -3282.6679 296.77538 296.77538 47351.801 47351.801 -117.96294 -117.96294 47000 -3210.3012 -3210.3012 -3285.1061 -3285.1061 289.5026 289.5026 47276.009 47276.009 88.441055 88.441055 Loop time of 95.7718 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.603 hours/ns, 10.441 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.736 | 94.736 | 94.736 | 0.0 | 98.92 Neigh | 0.49636 | 0.49636 | 0.49636 | 0.0 | 0.52 Comm | 0.094902 | 0.094902 | 0.094902 | 0.0 | 0.10 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.38675 | 0.38675 | 0.38675 | 0.0 | 0.40 Other | | 0.0572 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355.00 ave 3355 max 3355 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: 119398.0 ave 119398 max 119398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119398 Ave neighs/atom = 59.699000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.478709344583, Press = -0.0681760826848965 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -3210.3012 -3210.3012 -3285.1061 -3285.1061 289.5026 289.5026 47276.009 47276.009 88.441055 88.441055 48000 -3206.5881 -3206.5881 -3282.7291 -3282.7291 294.67383 294.67383 47499.43 47499.43 -326.52545 -326.52545 Loop time of 94.3472 on 1 procs for 1000 steps with 2000 atoms Performance: 0.916 ns/day, 26.208 hours/ns, 10.599 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.355 | 93.355 | 93.355 | 0.0 | 98.95 Neigh | 0.4661 | 0.4661 | 0.4661 | 0.0 | 0.49 Comm | 0.092642 | 0.092642 | 0.092642 | 0.0 | 0.10 Output | 0.0002534 | 0.0002534 | 0.0002534 | 0.0 | 0.00 Modify | 0.37596 | 0.37596 | 0.37596 | 0.0 | 0.40 Other | | 0.05705 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3295.00 ave 3295 max 3295 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: 119144.0 ave 119144 max 119144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119144 Ave neighs/atom = 59.572000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.462346479894, Press = -0.243258292398443 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -3206.5881 -3206.5881 -3282.7291 -3282.7291 294.67383 294.67383 47499.43 47499.43 -326.52545 -326.52545 49000 -3206.3032 -3206.3032 -3281.3043 -3281.3043 290.26203 290.26203 47224.57 47224.57 123.13015 123.13015 Loop time of 97.3158 on 1 procs for 1000 steps with 2000 atoms Performance: 0.888 ns/day, 27.032 hours/ns, 10.276 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.271 | 96.271 | 96.271 | 0.0 | 98.93 Neigh | 0.50442 | 0.50442 | 0.50442 | 0.0 | 0.52 Comm | 0.094781 | 0.094781 | 0.094781 | 0.0 | 0.10 Output | 0.0001578 | 0.0001578 | 0.0001578 | 0.0 | 0.00 Modify | 0.38858 | 0.38858 | 0.38858 | 0.0 | 0.40 Other | | 0.05717 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331.00 ave 3331 max 3331 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: 119648.0 ave 119648 max 119648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119648 Ave neighs/atom = 59.824000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.472229637915, Press = -0.903792256136881 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -3206.3032 -3206.3032 -3281.3043 -3281.3043 290.26203 290.26203 47224.57 47224.57 123.13015 123.13015 50000 -3202.7832 -3202.7832 -3280.1708 -3280.1708 299.49798 299.49798 47191.788 47191.788 411.43725 411.43725 Loop time of 96.2034 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.723 hours/ns, 10.395 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.181 | 95.181 | 95.181 | 0.0 | 98.94 Neigh | 0.48952 | 0.48952 | 0.48952 | 0.0 | 0.51 Comm | 0.094236 | 0.094236 | 0.094236 | 0.0 | 0.10 Output | 0.00015631 | 0.00015631 | 0.00015631 | 0.0 | 0.00 Modify | 0.38211 | 0.38211 | 0.38211 | 0.0 | 0.40 Other | | 0.05675 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3349.00 ave 3349 max 3349 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: 119602.0 ave 119602 max 119602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119602 Ave neighs/atom = 59.801000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.512235197673, Press = 0.32674183571324 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -3202.7832 -3202.7832 -3280.1708 -3280.1708 299.49798 299.49798 47191.788 47191.788 411.43725 411.43725 51000 -3208.5553 -3208.5553 -3282.9765 -3282.9765 288.01755 288.01755 47548.899 47548.899 -522.93877 -522.93877 Loop time of 95.7991 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.611 hours/ns, 10.439 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.803 | 94.803 | 94.803 | 0.0 | 98.96 Neigh | 0.4657 | 0.4657 | 0.4657 | 0.0 | 0.49 Comm | 0.093283 | 0.093283 | 0.093283 | 0.0 | 0.10 Output | 0.00015417 | 0.00015417 | 0.00015417 | 0.0 | 0.00 Modify | 0.3803 | 0.3803 | 0.3803 | 0.0 | 0.40 Other | | 0.05684 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3296.00 ave 3296 max 3296 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: 119188.0 ave 119188 max 119188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119188 Ave neighs/atom = 59.594000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.497843383785, Press = -0.0245805664139467 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -3208.5553 -3208.5553 -3282.9765 -3282.9765 288.01755 288.01755 47548.899 47548.899 -522.93877 -522.93877 52000 -3206.2795 -3206.2795 -3281.7713 -3281.7713 292.16109 292.16109 47419.357 47419.357 -253.3142 -253.3142 Loop time of 96.4506 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.792 hours/ns, 10.368 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.424 | 95.424 | 95.424 | 0.0 | 98.94 Neigh | 0.4905 | 0.4905 | 0.4905 | 0.0 | 0.51 Comm | 0.094468 | 0.094468 | 0.094468 | 0.0 | 0.10 Output | 0.00015621 | 0.00015621 | 0.00015621 | 0.0 | 0.00 Modify | 0.38484 | 0.38484 | 0.38484 | 0.0 | 0.40 Other | | 0.05681 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3314.00 ave 3314 max 3314 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: 119036.0 ave 119036 max 119036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119036 Ave neighs/atom = 59.518000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.461187942494, Press = -1.3459827518891 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -3206.2795 -3206.2795 -3281.7713 -3281.7713 292.16109 292.16109 47419.357 47419.357 -253.3142 -253.3142 53000 -3207.2373 -3207.2373 -3283.1482 -3283.1482 293.783 293.783 47147.588 47147.588 332.28496 332.28496 Loop time of 95.5903 on 1 procs for 1000 steps with 2000 atoms Performance: 0.904 ns/day, 26.553 hours/ns, 10.461 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.567 | 94.567 | 94.567 | 0.0 | 98.93 Neigh | 0.49189 | 0.49189 | 0.49189 | 0.0 | 0.51 Comm | 0.093343 | 0.093343 | 0.093343 | 0.0 | 0.10 Output | 0.00015299 | 0.00015299 | 0.00015299 | 0.0 | 0.00 Modify | 0.38118 | 0.38118 | 0.38118 | 0.0 | 0.40 Other | | 0.05711 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3355.00 ave 3355 max 3355 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: 119588.0 ave 119588 max 119588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119588 Ave neighs/atom = 59.794000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.452266211052, Press = -0.478260745128878 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -3207.2373 -3207.2373 -3283.1482 -3283.1482 293.783 293.783 47147.588 47147.588 332.28496 332.28496 54000 -3203.6014 -3203.6014 -3283.7732 -3283.7732 310.27339 310.27339 47239.512 47239.512 268.33473 268.33473 Loop time of 93.1645 on 1 procs for 1000 steps with 2000 atoms Performance: 0.927 ns/day, 25.879 hours/ns, 10.734 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 | 92.169 | 92.169 | 92.169 | 0.0 | 98.93 Neigh | 0.47917 | 0.47917 | 0.47917 | 0.0 | 0.51 Comm | 0.091087 | 0.091087 | 0.091087 | 0.0 | 0.10 Output | 0.00015358 | 0.00015358 | 0.00015358 | 0.0 | 0.00 Modify | 0.36899 | 0.36899 | 0.36899 | 0.0 | 0.40 Other | | 0.05592 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3334.00 ave 3334 max 3334 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: 119684.0 ave 119684 max 119684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119684 Ave neighs/atom = 59.842000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.446590177061, Press = 0.348778878131722 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -3203.6014 -3203.6014 -3283.7732 -3283.7732 310.27339 310.27339 47239.512 47239.512 268.33473 268.33473 55000 -3206.9138 -3206.9138 -3282.0865 -3282.0865 290.92618 290.92618 47397.848 47397.848 -95.376935 -95.376935 Loop time of 93.73 on 1 procs for 1000 steps with 2000 atoms Performance: 0.922 ns/day, 26.036 hours/ns, 10.669 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.72 | 92.72 | 92.72 | 0.0 | 98.92 Neigh | 0.4889 | 0.4889 | 0.4889 | 0.0 | 0.52 Comm | 0.09253 | 0.09253 | 0.09253 | 0.0 | 0.10 Output | 0.00015356 | 0.00015356 | 0.00015356 | 0.0 | 0.00 Modify | 0.37245 | 0.37245 | 0.37245 | 0.0 | 0.40 Other | | 0.05582 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3310.00 ave 3310 max 3310 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: 119148.0 ave 119148 max 119148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119148 Ave neighs/atom = 59.574000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.437852043784, Press = 0.156237791456551 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -3206.9138 -3206.9138 -3282.0865 -3282.0865 290.92618 290.92618 47397.848 47397.848 -95.376935 -95.376935 56000 -3205.4581 -3205.4581 -3281.9137 -3281.9137 295.89113 295.89113 47377.025 47377.025 -135.3264 -135.3264 Loop time of 93.5014 on 1 procs for 1000 steps with 2000 atoms Performance: 0.924 ns/day, 25.973 hours/ns, 10.695 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.488 | 92.488 | 92.488 | 0.0 | 98.92 Neigh | 0.49122 | 0.49122 | 0.49122 | 0.0 | 0.53 Comm | 0.092542 | 0.092542 | 0.092542 | 0.0 | 0.10 Output | 0.00046004 | 0.00046004 | 0.00046004 | 0.0 | 0.00 Modify | 0.37266 | 0.37266 | 0.37266 | 0.0 | 0.40 Other | | 0.05631 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324.00 ave 3324 max 3324 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: 119232.0 ave 119232 max 119232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119232 Ave neighs/atom = 59.616000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.410346151204, Press = -0.389497831120276 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -3205.4581 -3205.4581 -3281.9137 -3281.9137 295.89113 295.89113 47377.025 47377.025 -135.3264 -135.3264 57000 -3205.6553 -3205.6553 -3282.1726 -3282.1726 296.12991 296.12991 47074.947 47074.947 618.45123 618.45123 Loop time of 94.9841 on 1 procs for 1000 steps with 2000 atoms Performance: 0.910 ns/day, 26.384 hours/ns, 10.528 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.968 | 93.968 | 93.968 | 0.0 | 98.93 Neigh | 0.48856 | 0.48856 | 0.48856 | 0.0 | 0.51 Comm | 0.092862 | 0.092862 | 0.092862 | 0.0 | 0.10 Output | 0.00015594 | 0.00015594 | 0.00015594 | 0.0 | 0.00 Modify | 0.37844 | 0.37844 | 0.37844 | 0.0 | 0.40 Other | | 0.05623 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3358.00 ave 3358 max 3358 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: 120076.0 ave 120076 max 120076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120076 Ave neighs/atom = 60.038000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.399733052289, Press = -0.423969081455407 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -3205.6553 -3205.6553 -3282.1726 -3282.1726 296.12991 296.12991 47074.947 47074.947 618.45123 618.45123 58000 -3203.7936 -3203.7936 -3281.9768 -3281.9768 302.57709 302.57709 47196.776 47196.776 310.89741 310.89741 Loop time of 95.7869 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.607 hours/ns, 10.440 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.787 | 94.787 | 94.787 | 0.0 | 98.96 Neigh | 0.46751 | 0.46751 | 0.46751 | 0.0 | 0.49 Comm | 0.093747 | 0.093747 | 0.093747 | 0.0 | 0.10 Output | 0.00015515 | 0.00015515 | 0.00015515 | 0.0 | 0.00 Modify | 0.38173 | 0.38173 | 0.38173 | 0.0 | 0.40 Other | | 0.05651 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3308.00 ave 3308 max 3308 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: 119794.0 ave 119794 max 119794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119794 Ave neighs/atom = 59.897000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.383723000971, Press = 0.579500078735017 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -3203.7936 -3203.7936 -3281.9768 -3281.9768 302.57709 302.57709 47196.776 47196.776 310.89741 310.89741 59000 -3204.7395 -3204.7395 -3281.7485 -3281.7485 298.0329 298.0329 47437.911 47437.911 -252.7653 -252.7653 Loop time of 92.9861 on 1 procs for 1000 steps with 2000 atoms Performance: 0.929 ns/day, 25.829 hours/ns, 10.754 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 | 91.987 | 91.987 | 91.987 | 0.0 | 98.93 Neigh | 0.48332 | 0.48332 | 0.48332 | 0.0 | 0.52 Comm | 0.091263 | 0.091263 | 0.091263 | 0.0 | 0.10 Output | 0.00015286 | 0.00015286 | 0.00015286 | 0.0 | 0.00 Modify | 0.36872 | 0.36872 | 0.36872 | 0.0 | 0.40 Other | | 0.05562 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3361.00 ave 3361 max 3361 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: 119330.0 ave 119330 max 119330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119330 Ave neighs/atom = 59.665000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.390598998213, Press = 0.489247664288341 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -3204.7395 -3204.7395 -3281.7485 -3281.7485 298.0329 298.0329 47437.911 47437.911 -252.7653 -252.7653 60000 -3210.7677 -3210.7677 -3284.6757 -3284.6757 286.03169 286.03169 47325.006 47325.006 -106.45202 -106.45202 Loop time of 94.9627 on 1 procs for 1000 steps with 2000 atoms Performance: 0.910 ns/day, 26.379 hours/ns, 10.530 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.969 | 93.969 | 93.969 | 0.0 | 98.95 Neigh | 0.46541 | 0.46541 | 0.46541 | 0.0 | 0.49 Comm | 0.092298 | 0.092298 | 0.092298 | 0.0 | 0.10 Output | 0.00015648 | 0.00015648 | 0.00015648 | 0.0 | 0.00 Modify | 0.37942 | 0.37942 | 0.37942 | 0.0 | 0.40 Other | | 0.05671 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3301.00 ave 3301 max 3301 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: 119224.0 ave 119224 max 119224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119224 Ave neighs/atom = 59.612000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.424805819463, Press = -0.336182786334642 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -3210.7677 -3210.7677 -3284.6757 -3284.6757 286.03169 286.03169 47325.006 47325.006 -106.45202 -106.45202 61000 -3204.1109 -3204.1109 -3281.7318 -3281.7318 300.401 300.401 47227.844 47227.844 319.72626 319.72626 Loop time of 93.255 on 1 procs for 1000 steps with 2000 atoms Performance: 0.926 ns/day, 25.904 hours/ns, 10.723 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.279 | 92.279 | 92.279 | 0.0 | 98.95 Neigh | 0.45998 | 0.45998 | 0.45998 | 0.0 | 0.49 Comm | 0.090833 | 0.090833 | 0.090833 | 0.0 | 0.10 Output | 0.00015442 | 0.00015442 | 0.00015442 | 0.0 | 0.00 Modify | 0.36943 | 0.36943 | 0.36943 | 0.0 | 0.40 Other | | 0.05596 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3340.00 ave 3340 max 3340 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: 119334.0 ave 119334 max 119334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119334 Ave neighs/atom = 59.667000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.412430827875, Press = -0.330275045781299 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -3204.1109 -3204.1109 -3281.7318 -3281.7318 300.401 300.401 47227.844 47227.844 319.72626 319.72626 62000 -3207.1286 -3207.1286 -3282.5653 -3282.5653 291.94771 291.94771 47178.11 47178.11 290.14152 290.14152 Loop time of 94.9449 on 1 procs for 1000 steps with 2000 atoms Performance: 0.910 ns/day, 26.374 hours/ns, 10.532 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.947 | 93.947 | 93.947 | 0.0 | 98.95 Neigh | 0.46843 | 0.46843 | 0.46843 | 0.0 | 0.49 Comm | 0.093021 | 0.093021 | 0.093021 | 0.0 | 0.10 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.37967 | 0.37967 | 0.37967 | 0.0 | 0.40 Other | | 0.05673 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3333.00 ave 3333 max 3333 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: 119918.0 ave 119918 max 119918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119918 Ave neighs/atom = 59.959000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.409556459023, Press = 0.0362781508488056 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -3207.1286 -3207.1286 -3282.5653 -3282.5653 291.94771 291.94771 47178.11 47178.11 290.14152 290.14152 63000 -3205.5187 -3205.5187 -3282.3828 -3282.3828 297.47206 297.47206 47461.39 47461.39 -151.40446 -151.40446 Loop time of 94.7921 on 1 procs for 1000 steps with 2000 atoms Performance: 0.911 ns/day, 26.331 hours/ns, 10.549 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.776 | 93.776 | 93.776 | 0.0 | 98.93 Neigh | 0.4876 | 0.4876 | 0.4876 | 0.0 | 0.51 Comm | 0.09309 | 0.09309 | 0.09309 | 0.0 | 0.10 Output | 0.00015524 | 0.00015524 | 0.00015524 | 0.0 | 0.00 Modify | 0.37822 | 0.37822 | 0.37822 | 0.0 | 0.40 Other | | 0.05655 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3348.00 ave 3348 max 3348 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: 119276.0 ave 119276 max 119276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119276 Ave neighs/atom = 59.638000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.381714932896, Press = 0.77721577596726 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -3205.5187 -3205.5187 -3282.3828 -3282.3828 297.47206 297.47206 47461.39 47461.39 -151.40446 -151.40446 64000 -3209.5385 -3209.5385 -3285.0531 -3285.0531 292.24949 292.24949 47627.244 47627.244 -794.39932 -794.39932 Loop time of 95.2488 on 1 procs for 1000 steps with 2000 atoms Performance: 0.907 ns/day, 26.458 hours/ns, 10.499 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 | 94.234 | 94.234 | 94.234 | 0.0 | 98.93 Neigh | 0.48635 | 0.48635 | 0.48635 | 0.0 | 0.51 Comm | 0.094102 | 0.094102 | 0.094102 | 0.0 | 0.10 Output | 0.00019275 | 0.00019275 | 0.00019275 | 0.0 | 0.00 Modify | 0.37803 | 0.37803 | 0.37803 | 0.0 | 0.40 Other | | 0.05655 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3320.00 ave 3320 max 3320 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: 119038.0 ave 119038 max 119038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119038 Ave neighs/atom = 59.519000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.355631430899, Press = 0.0348730465881587 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -3209.5385 -3209.5385 -3285.0531 -3285.0531 292.24949 292.24949 47627.244 47627.244 -794.39932 -794.39932 65000 -3206.6843 -3206.6843 -3283.8063 -3283.8063 298.46999 298.46999 47219.739 47219.739 346.75065 346.75065 Loop time of 97.0925 on 1 procs for 1000 steps with 2000 atoms Performance: 0.890 ns/day, 26.970 hours/ns, 10.299 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.079 | 96.079 | 96.079 | 0.0 | 98.96 Neigh | 0.46834 | 0.46834 | 0.46834 | 0.0 | 0.48 Comm | 0.094735 | 0.094735 | 0.094735 | 0.0 | 0.10 Output | 0.00015493 | 0.00015493 | 0.00015493 | 0.0 | 0.00 Modify | 0.39257 | 0.39257 | 0.39257 | 0.0 | 0.40 Other | | 0.05742 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3365.00 ave 3365 max 3365 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: 119588.0 ave 119588 max 119588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119588 Ave neighs/atom = 59.794000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.362211387111, Press = -0.280518953176061 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -3206.6843 -3206.6843 -3283.8063 -3283.8063 298.46999 298.46999 47219.739 47219.739 346.75065 346.75065 66000 -3207.7358 -3207.7358 -3282.1805 -3282.1805 288.10848 288.10848 47227.985 47227.985 203.01393 203.01393 Loop time of 95.1878 on 1 procs for 1000 steps with 2000 atoms Performance: 0.908 ns/day, 26.441 hours/ns, 10.506 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.167 | 94.167 | 94.167 | 0.0 | 98.93 Neigh | 0.48923 | 0.48923 | 0.48923 | 0.0 | 0.51 Comm | 0.093583 | 0.093583 | 0.093583 | 0.0 | 0.10 Output | 0.00015711 | 0.00015711 | 0.00015711 | 0.0 | 0.00 Modify | 0.38156 | 0.38156 | 0.38156 | 0.0 | 0.40 Other | | 0.05654 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3377.00 ave 3377 max 3377 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: 119442.0 ave 119442 max 119442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119442 Ave neighs/atom = 59.721000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.395288113434, Press = 0.284557554840347 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -3207.7358 -3207.7358 -3282.1805 -3282.1805 288.10848 288.10848 47227.985 47227.985 203.01393 203.01393 67000 -3204.4407 -3204.4407 -3281.2078 -3281.2078 297.09675 297.09675 47309.489 47309.489 185.93732 185.93732 Loop time of 95.8784 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.633 hours/ns, 10.430 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.868 | 94.868 | 94.868 | 0.0 | 98.95 Neigh | 0.47977 | 0.47977 | 0.47977 | 0.0 | 0.50 Comm | 0.093358 | 0.093358 | 0.093358 | 0.0 | 0.10 Output | 0.00015409 | 0.00015409 | 0.00015409 | 0.0 | 0.00 Modify | 0.38057 | 0.38057 | 0.38057 | 0.0 | 0.40 Other | | 0.05677 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3326.00 ave 3326 max 3326 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: 119344.0 ave 119344 max 119344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119344 Ave neighs/atom = 59.672000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.410639185728, Press = 0.522906727408532 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -3204.4407 -3204.4407 -3281.2078 -3281.2078 297.09675 297.09675 47309.489 47309.489 185.93732 185.93732 68000 -3208.7812 -3208.7812 -3282.9697 -3282.9697 287.11734 287.11734 47476.86 47476.86 -366.68944 -366.68944 Loop time of 95.2405 on 1 procs for 1000 steps with 2000 atoms Performance: 0.907 ns/day, 26.456 hours/ns, 10.500 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.239 | 94.239 | 94.239 | 0.0 | 98.95 Neigh | 0.4732 | 0.4732 | 0.4732 | 0.0 | 0.50 Comm | 0.092839 | 0.092839 | 0.092839 | 0.0 | 0.10 Output | 0.00015345 | 0.00015345 | 0.00015345 | 0.0 | 0.00 Modify | 0.37853 | 0.37853 | 0.37853 | 0.0 | 0.40 Other | | 0.05666 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3329.00 ave 3329 max 3329 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: 119154.0 ave 119154 max 119154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119154 Ave neighs/atom = 59.577000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.42222773658, Press = 0.581670146677829 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -3208.7812 -3208.7812 -3282.9697 -3282.9697 287.11734 287.11734 47476.86 47476.86 -366.68944 -366.68944 69000 -3207.1942 -3207.1942 -3281.9006 -3281.9006 289.12141 289.12141 47410.633 47410.633 -350.92847 -350.92847 Loop time of 93.8488 on 1 procs for 1000 steps with 2000 atoms Performance: 0.921 ns/day, 26.069 hours/ns, 10.655 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.868 | 92.868 | 92.868 | 0.0 | 98.95 Neigh | 0.45965 | 0.45965 | 0.45965 | 0.0 | 0.49 Comm | 0.091787 | 0.091787 | 0.091787 | 0.0 | 0.10 Output | 0.00015469 | 0.00015469 | 0.00015469 | 0.0 | 0.00 Modify | 0.37287 | 0.37287 | 0.37287 | 0.0 | 0.40 Other | | 0.05666 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3344.00 ave 3344 max 3344 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: 119134.0 ave 119134 max 119134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119134 Ave neighs/atom = 59.567000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.437821756003, Press = -0.209762795772129 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -3207.1942 -3207.1942 -3281.9006 -3281.9006 289.12141 289.12141 47410.633 47410.633 -350.92847 -350.92847 70000 -3206.9108 -3206.9108 -3285.4056 -3285.4056 303.78331 303.78331 47227.87 47227.87 235.84703 235.84703 Loop time of 94.351 on 1 procs for 1000 steps with 2000 atoms Performance: 0.916 ns/day, 26.209 hours/ns, 10.599 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.33 | 93.33 | 93.33 | 0.0 | 98.92 Neigh | 0.49511 | 0.49511 | 0.49511 | 0.0 | 0.52 Comm | 0.093392 | 0.093392 | 0.093392 | 0.0 | 0.10 Output | 0.00015535 | 0.00015535 | 0.00015535 | 0.0 | 0.00 Modify | 0.37601 | 0.37601 | 0.37601 | 0.0 | 0.40 Other | | 0.05665 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372.00 ave 3372 max 3372 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: 119176.0 ave 119176 max 119176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119176 Ave neighs/atom = 59.588000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.441882214329, Press = -0.582373836482189 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -3206.9108 -3206.9108 -3285.4056 -3285.4056 303.78331 303.78331 47227.87 47227.87 235.84703 235.84703 71000 -3203.8143 -3203.8143 -3281.051 -3281.051 298.91389 298.91389 47224.643 47224.643 322.70698 322.70698 Loop time of 97.8289 on 1 procs for 1000 steps with 2000 atoms Performance: 0.883 ns/day, 27.175 hours/ns, 10.222 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.81 | 96.81 | 96.81 | 0.0 | 98.96 Neigh | 0.47258 | 0.47258 | 0.47258 | 0.0 | 0.48 Comm | 0.095451 | 0.095451 | 0.095451 | 0.0 | 0.10 Output | 0.00015572 | 0.00015572 | 0.00015572 | 0.0 | 0.00 Modify | 0.39331 | 0.39331 | 0.39331 | 0.0 | 0.40 Other | | 0.05763 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3314.00 ave 3314 max 3314 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: 119588.0 ave 119588 max 119588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119588 Ave neighs/atom = 59.794000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.4164298687, Press = 0.182125291544554 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -3203.8143 -3203.8143 -3281.051 -3281.051 298.91389 298.91389 47224.643 47224.643 322.70698 322.70698 72000 -3206.4154 -3206.4154 -3282.8188 -3282.8188 295.68897 295.68897 47342.62 47342.62 -117.16775 -117.16775 Loop time of 95.0071 on 1 procs for 1000 steps with 2000 atoms Performance: 0.909 ns/day, 26.391 hours/ns, 10.526 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.978 | 93.978 | 93.978 | 0.0 | 98.92 Neigh | 0.49674 | 0.49674 | 0.49674 | 0.0 | 0.52 Comm | 0.094493 | 0.094493 | 0.094493 | 0.0 | 0.10 Output | 0.00018699 | 0.00018699 | 0.00018699 | 0.0 | 0.00 Modify | 0.38095 | 0.38095 | 0.38095 | 0.0 | 0.40 Other | | 0.05699 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3349.00 ave 3349 max 3349 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: 119268.0 ave 119268 max 119268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119268 Ave neighs/atom = 59.634000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.416662431011, Press = 0.133951478756466 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -3206.4154 -3206.4154 -3282.8188 -3282.8188 295.68897 295.68897 47342.62 47342.62 -117.16775 -117.16775 73000 -3207.0277 -3207.0277 -3282.1058 -3282.1058 290.56016 290.56016 47268.81 47268.81 230.97436 230.97436 Loop time of 93.108 on 1 procs for 1000 steps with 2000 atoms Performance: 0.928 ns/day, 25.863 hours/ns, 10.740 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.104 | 92.104 | 92.104 | 0.0 | 98.92 Neigh | 0.48892 | 0.48892 | 0.48892 | 0.0 | 0.53 Comm | 0.091894 | 0.091894 | 0.091894 | 0.0 | 0.10 Output | 0.0001538 | 0.0001538 | 0.0001538 | 0.0 | 0.00 Modify | 0.36781 | 0.36781 | 0.36781 | 0.0 | 0.40 Other | | 0.0556 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3345.00 ave 3345 max 3345 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: 119464.0 ave 119464 max 119464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119464 Ave neighs/atom = 59.732000 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.380647477996, Press = 0.00626109641096869 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -3207.0277 -3207.0277 -3282.1058 -3282.1058 290.56016 290.56016 47268.81 47268.81 230.97436 230.97436 74000 -3210.224 -3210.224 -3284.8517 -3284.8517 288.81698 288.81698 47060.183 47060.183 616.09552 616.09552 Loop time of 94.2575 on 1 procs for 1000 steps with 2000 atoms Performance: 0.917 ns/day, 26.183 hours/ns, 10.609 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.273 | 93.273 | 93.273 | 0.0 | 98.96 Neigh | 0.46094 | 0.46094 | 0.46094 | 0.0 | 0.49 Comm | 0.091777 | 0.091777 | 0.091777 | 0.0 | 0.10 Output | 0.00015393 | 0.00015393 | 0.00015393 | 0.0 | 0.00 Modify | 0.37483 | 0.37483 | 0.37483 | 0.0 | 0.40 Other | | 0.05653 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3335.00 ave 3335 max 3335 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: 119790.0 ave 119790 max 119790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119790 Ave neighs/atom = 59.895000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.386634250088, Press = 0.106369706640459 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -3210.224 -3210.224 -3284.8517 -3284.8517 288.81698 288.81698 47060.183 47060.183 616.09552 616.09552 75000 -3209.1324 -3209.1324 -3282.9018 -3282.9018 285.49492 285.49492 47224.127 47224.127 44.202725 44.202725 Loop time of 93.474 on 1 procs for 1000 steps with 2000 atoms Performance: 0.924 ns/day, 25.965 hours/ns, 10.698 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 | 92.495 | 92.495 | 92.495 | 0.0 | 98.95 Neigh | 0.46317 | 0.46317 | 0.46317 | 0.0 | 0.50 Comm | 0.091393 | 0.091393 | 0.091393 | 0.0 | 0.10 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.00 Modify | 0.3687 | 0.3687 | 0.3687 | 0.0 | 0.39 Other | | 0.05545 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3332.00 ave 3332 max 3332 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: 120034.0 ave 120034 max 120034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120034 Ave neighs/atom = 60.017000 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.354875252127, Press = 0.919660926412537 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -3209.1324 -3209.1324 -3282.9018 -3282.9018 285.49492 285.49492 47224.127 47224.127 44.202725 44.202725 76000 -3208.5058 -3208.5058 -3281.0855 -3281.0855 280.89067 280.89067 47457.74 47457.74 -288.51218 -288.51218 Loop time of 92.9413 on 1 procs for 1000 steps with 2000 atoms Performance: 0.930 ns/day, 25.817 hours/ns, 10.759 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 | 91.948 | 91.948 | 91.948 | 0.0 | 98.93 Neigh | 0.48243 | 0.48243 | 0.48243 | 0.0 | 0.52 Comm | 0.090921 | 0.090921 | 0.090921 | 0.0 | 0.10 Output | 0.00019018 | 0.00019018 | 0.00019018 | 0.0 | 0.00 Modify | 0.36446 | 0.36446 | 0.36446 | 0.0 | 0.39 Other | | 0.05541 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3362.00 ave 3362 max 3362 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: 119014.0 ave 119014 max 119014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119014 Ave neighs/atom = 59.507000 Neighbor list builds = 23 Dangerous builds = 0 47328.8024399706 LAMMPS calculation completed