LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.851 2.851 2.851 Created orthogonal box = (0 0 0) to (28.51 28.51 28.51) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000327826 secs Initial system volume: 23173.5049520215 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8493.9163 -8493.9163 -8579.9993 -8579.9993 333.15 333.15 23173.505 23173.505 3967.7544 3967.7544 1000 -8403.7286 -8403.7286 -8489.8359 -8489.8359 333.24453 333.24453 23447.443 23447.443 -2746.5652 -2746.5652 Loop time of 120.737 on 1 procs for 1000 steps with 2000 atoms Performance: 0.716 ns/day, 33.538 hours/ns, 8.282 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.23 | 120.23 | 120.23 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090682 | 0.090682 | 0.090682 | 0.0 | 0.08 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.33926 | 0.33926 | 0.33926 | 0.0 | 0.28 Other | | 0.07256 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64000 ave 64000 max 64000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8403.7286 -8403.7286 -8489.8359 -8489.8359 333.24453 333.24453 23447.443 23447.443 -2746.5652 -2746.5652 2000 -8403.715 -8403.715 -8487.6913 -8487.6913 324.99667 324.99667 23387.091 23387.091 1591.3573 1591.3573 Loop time of 120.219 on 1 procs for 1000 steps with 2000 atoms Performance: 0.719 ns/day, 33.394 hours/ns, 8.318 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.49 | 119.49 | 119.49 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14784 | 0.14784 | 0.14784 | 0.0 | 0.12 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.50822 | 0.50822 | 0.50822 | 0.0 | 0.42 Other | | 0.07245 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64222 ave 64222 max 64222 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128444 ave 128444 max 128444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128444 Ave neighs/atom = 64.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8403.715 -8403.715 -8487.6913 -8487.6913 324.99667 324.99667 23387.091 23387.091 1591.3573 1591.3573 3000 -8404.8274 -8404.8274 -8491.7737 -8491.7737 336.4914 336.4914 23411.793 23411.793 -405.02859 -405.02859 Loop time of 118.226 on 1 procs for 1000 steps with 2000 atoms Performance: 0.731 ns/day, 32.841 hours/ns, 8.458 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.67 | 117.67 | 117.67 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086771 | 0.086771 | 0.086771 | 0.0 | 0.07 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.39658 | 0.39658 | 0.39658 | 0.0 | 0.34 Other | | 0.07208 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4113 ave 4113 max 4113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64240 ave 64240 max 64240 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128480 ave 128480 max 128480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128480 Ave neighs/atom = 64.24 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8404.8274 -8404.8274 -8491.7737 -8491.7737 336.4914 336.4914 23411.793 23411.793 -405.02859 -405.02859 4000 -8403.0026 -8403.0026 -8489.3718 -8489.3718 334.25761 334.25761 23421.335 23421.335 -661.63255 -661.63255 Loop time of 117.394 on 1 procs for 1000 steps with 2000 atoms Performance: 0.736 ns/day, 32.609 hours/ns, 8.518 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.85 | 116.85 | 116.85 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086437 | 0.086437 | 0.086437 | 0.0 | 0.07 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.44732 | 0.44732 | 0.44732 | 0.0 | 0.38 Other | | 0.01221 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64170 ave 64170 max 64170 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128340 ave 128340 max 128340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128340 Ave neighs/atom = 64.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8403.0026 -8403.0026 -8489.3718 -8489.3718 334.25761 334.25761 23421.335 23421.335 -661.63255 -661.63255 5000 -8405.7533 -8405.7533 -8490.7394 -8490.7394 328.90509 328.90509 23388.57 23388.57 1313.6965 1313.6965 Loop time of 117.191 on 1 procs for 1000 steps with 2000 atoms Performance: 0.737 ns/day, 32.553 hours/ns, 8.533 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.8 | 116.8 | 116.8 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056489 | 0.056489 | 0.056489 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28961 | 0.28961 | 0.28961 | 0.0 | 0.25 Other | | 0.0423 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64206 ave 64206 max 64206 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128412 ave 128412 max 128412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128412 Ave neighs/atom = 64.206 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.028943266193, Press = -621.65792756822 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8405.7533 -8405.7533 -8490.7394 -8490.7394 328.90509 328.90509 23388.57 23388.57 1313.6965 1313.6965 6000 -8403.8841 -8403.8841 -8490.3271 -8490.3271 334.54364 334.54364 23428.241 23428.241 -1415.2532 -1415.2532 Loop time of 116.191 on 1 procs for 1000 steps with 2000 atoms Performance: 0.744 ns/day, 32.275 hours/ns, 8.607 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.67 | 115.67 | 115.67 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17635 | 0.17635 | 0.17635 | 0.0 | 0.15 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27021 | 0.27021 | 0.27021 | 0.0 | 0.23 Other | | 0.0718 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64215 ave 64215 max 64215 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128430 ave 128430 max 128430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128430 Ave neighs/atom = 64.215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.117015783011, Press = -41.3605264929262 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8403.8841 -8403.8841 -8490.3271 -8490.3271 334.54364 334.54364 23428.241 23428.241 -1415.2532 -1415.2532 7000 -8401.4557 -8401.4557 -8489.3681 -8489.3681 340.23024 340.23024 23395.857 23395.857 1149.9034 1149.9034 Loop time of 115.616 on 1 procs for 1000 steps with 2000 atoms Performance: 0.747 ns/day, 32.116 hours/ns, 8.649 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.07 | 115.07 | 115.07 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11624 | 0.11624 | 0.11624 | 0.0 | 0.10 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.33005 | 0.33005 | 0.33005 | 0.0 | 0.29 Other | | 0.1019 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64220 ave 64220 max 64220 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128440 ave 128440 max 128440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128440 Ave neighs/atom = 64.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.795978057245, Press = -13.7746149470571 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8401.4557 -8401.4557 -8489.3681 -8489.3681 340.23024 340.23024 23395.857 23395.857 1149.9034 1149.9034 8000 -8404.0355 -8404.0355 -8489.7076 -8489.7076 331.55961 331.55961 23423.18 23423.18 -979.15101 -979.15101 Loop time of 110.849 on 1 procs for 1000 steps with 2000 atoms Performance: 0.779 ns/day, 30.791 hours/ns, 9.021 timesteps/s 26.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.52 | 110.52 | 110.52 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055936 | 0.055936 | 0.055936 | 0.0 | 0.05 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23627 | 0.23627 | 0.23627 | 0.0 | 0.21 Other | | 0.03183 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64196 ave 64196 max 64196 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128392 ave 128392 max 128392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128392 Ave neighs/atom = 64.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.428637529168, Press = -18.9999742723953 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8404.0355 -8404.0355 -8489.7076 -8489.7076 331.55961 331.55961 23423.18 23423.18 -979.15101 -979.15101 9000 -8407.1706 -8407.1706 -8492.8001 -8492.8001 331.39503 331.39503 23383.045 23383.045 1370.7316 1370.7316 Loop time of 107.997 on 1 procs for 1000 steps with 2000 atoms Performance: 0.800 ns/day, 29.999 hours/ns, 9.260 timesteps/s 26.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.7 | 107.7 | 107.7 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026184 | 0.026184 | 0.026184 | 0.0 | 0.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.26005 | 0.26005 | 0.26005 | 0.0 | 0.24 Other | | 0.01172 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64200 ave 64200 max 64200 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128400 ave 128400 max 128400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128400 Ave neighs/atom = 64.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.80409282371, Press = -1.52042495073435 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8407.1706 -8407.1706 -8492.8001 -8492.8001 331.39503 331.39503 23383.045 23383.045 1370.7316 1370.7316 10000 -8402.4757 -8402.4757 -8488.7505 -8488.7505 333.8925 333.8925 23432.302 23432.302 -1385.9349 -1385.9349 Loop time of 107.418 on 1 procs for 1000 steps with 2000 atoms Performance: 0.804 ns/day, 29.838 hours/ns, 9.309 timesteps/s 26.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.99 | 106.99 | 106.99 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076342 | 0.076342 | 0.076342 | 0.0 | 0.07 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29032 | 0.29032 | 0.29032 | 0.0 | 0.27 Other | | 0.06412 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64222 ave 64222 max 64222 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128444 ave 128444 max 128444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128444 Ave neighs/atom = 64.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.072006481114, Press = -30.2203698071518 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8402.4757 -8402.4757 -8488.7505 -8488.7505 333.8925 333.8925 23432.302 23432.302 -1385.9349 -1385.9349 11000 -8401.7564 -8401.7564 -8487.9119 -8487.9119 333.43051 333.43051 23419.448 23419.448 -484.23123 -484.23123 Loop time of 110.352 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.653 hours/ns, 9.062 timesteps/s 26.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.75 | 109.75 | 109.75 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19618 | 0.19618 | 0.19618 | 0.0 | 0.18 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.34483 | 0.34483 | 0.34483 | 0.0 | 0.31 Other | | 0.06188 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64191 ave 64191 max 64191 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128382 ave 128382 max 128382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128382 Ave neighs/atom = 64.191 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.175531926788, Press = 9.08515778864162 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8401.7564 -8401.7564 -8487.9119 -8487.9119 333.43051 333.43051 23419.448 23419.448 -484.23123 -484.23123 12000 -8405.9221 -8405.9221 -8490.3878 -8490.3878 326.8912 326.8912 23390.272 23390.272 1080.0739 1080.0739 Loop time of 103.916 on 1 procs for 1000 steps with 2000 atoms Performance: 0.831 ns/day, 28.866 hours/ns, 9.623 timesteps/s 27.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.43 | 103.43 | 103.43 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056131 | 0.056131 | 0.056131 | 0.0 | 0.05 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.31012 | 0.31012 | 0.31012 | 0.0 | 0.30 Other | | 0.1219 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64224 ave 64224 max 64224 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128448 ave 128448 max 128448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128448 Ave neighs/atom = 64.224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.216439131122, Press = -11.3451518409859 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8405.9221 -8405.9221 -8490.3878 -8490.3878 326.8912 326.8912 23390.272 23390.272 1080.0739 1080.0739 13000 -8402.0918 -8402.0918 -8490.0192 -8490.0192 340.28834 340.28834 23427.503 23427.503 -1189.5645 -1189.5645 Loop time of 97.9426 on 1 procs for 1000 steps with 2000 atoms Performance: 0.882 ns/day, 27.206 hours/ns, 10.210 timesteps/s 29.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.513 | 97.513 | 97.513 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12583 | 0.12583 | 0.12583 | 0.0 | 0.13 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29211 | 0.29211 | 0.29211 | 0.0 | 0.30 Other | | 0.01197 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64216 ave 64216 max 64216 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128432 ave 128432 max 128432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128432 Ave neighs/atom = 64.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.579984165195, Press = -3.85129775077504 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8402.0918 -8402.0918 -8490.0192 -8490.0192 340.28834 340.28834 23427.503 23427.503 -1189.5645 -1189.5645 14000 -8404.0582 -8404.0582 -8490.4275 -8490.4275 334.25813 334.25813 23383.054 23383.054 1681.8105 1681.8105 Loop time of 98.4206 on 1 procs for 1000 steps with 2000 atoms Performance: 0.878 ns/day, 27.339 hours/ns, 10.160 timesteps/s 29.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.862 | 97.862 | 97.862 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14629 | 0.14629 | 0.14629 | 0.0 | 0.15 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.40042 | 0.40042 | 0.40042 | 0.0 | 0.41 Other | | 0.01172 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64190 ave 64190 max 64190 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128380 ave 128380 max 128380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128380 Ave neighs/atom = 64.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.653517246422, Press = -3.64175781967905 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8404.0582 -8404.0582 -8490.4275 -8490.4275 334.25813 334.25813 23383.054 23383.054 1681.8105 1681.8105 15000 -8405.4964 -8405.4964 -8490.4902 -8490.4902 328.93462 328.93462 23434.055 23434.055 -1998.8494 -1998.8494 Loop time of 93.2494 on 1 procs for 1000 steps with 2000 atoms Performance: 0.927 ns/day, 25.903 hours/ns, 10.724 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.901 | 92.901 | 92.901 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046022 | 0.046022 | 0.046022 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23073 | 0.23073 | 0.23073 | 0.0 | 0.25 Other | | 0.07192 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64217 ave 64217 max 64217 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128434 ave 128434 max 128434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128434 Ave neighs/atom = 64.217 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.90441279145, Press = -6.83304078539854 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8405.4964 -8405.4964 -8490.4902 -8490.4902 328.93462 328.93462 23434.055 23434.055 -1998.8494 -1998.8494 16000 -8402.7384 -8402.7384 -8488.717 -8488.717 332.74585 332.74585 23375.598 23375.598 2427.7602 2427.7602 Loop time of 82.8929 on 1 procs for 1000 steps with 2000 atoms Performance: 1.042 ns/day, 23.026 hours/ns, 12.064 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.625 | 82.625 | 82.625 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04594 | 0.04594 | 0.04594 | 0.0 | 0.06 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20998 | 0.20998 | 0.20998 | 0.0 | 0.25 Other | | 0.0117 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64194 ave 64194 max 64194 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128388 ave 128388 max 128388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128388 Ave neighs/atom = 64.194 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.876804820989, Press = 2.78227667664146 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8402.7384 -8402.7384 -8488.717 -8488.717 332.74585 332.74585 23375.598 23375.598 2427.7602 2427.7602 17000 -8405.644 -8405.644 -8492.7642 -8492.7642 337.16405 337.16405 23424.744 23424.744 -1458.3737 -1458.3737 Loop time of 82.4574 on 1 procs for 1000 steps with 2000 atoms Performance: 1.048 ns/day, 22.905 hours/ns, 12.127 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.108 | 82.108 | 82.108 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086271 | 0.086271 | 0.086271 | 0.0 | 0.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25099 | 0.25099 | 0.25099 | 0.0 | 0.30 Other | | 0.01186 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64227 ave 64227 max 64227 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128454 ave 128454 max 128454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128454 Ave neighs/atom = 64.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.055712246449, Press = -11.5443931144321 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8405.644 -8405.644 -8492.7642 -8492.7642 337.16405 337.16405 23424.744 23424.744 -1458.3737 -1458.3737 18000 -8400.7958 -8400.7958 -8491.7237 -8491.7237 351.9003 351.9003 23415.726 23415.726 -559.95016 -559.95016 Loop time of 81.2667 on 1 procs for 1000 steps with 2000 atoms Performance: 1.063 ns/day, 22.574 hours/ns, 12.305 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.932 | 80.932 | 80.932 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092356 | 0.092356 | 0.092356 | 0.0 | 0.11 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.23021 | 0.23021 | 0.23021 | 0.0 | 0.28 Other | | 0.01188 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64180 ave 64180 max 64180 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128360 ave 128360 max 128360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128360 Ave neighs/atom = 64.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.104966214493, Press = 2.32497076438608 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8400.7958 -8400.7958 -8491.7237 -8491.7237 351.9003 351.9003 23415.726 23415.726 -559.95016 -559.95016 19000 -8403.8345 -8403.8345 -8490.7334 -8490.7334 336.30767 336.30767 23409.547 23409.547 -164.56437 -164.56437 Loop time of 77.9038 on 1 procs for 1000 steps with 2000 atoms Performance: 1.109 ns/day, 21.640 hours/ns, 12.836 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.617 | 77.617 | 77.617 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045559 | 0.045559 | 0.045559 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2097 | 0.2097 | 0.2097 | 0.0 | 0.27 Other | | 0.03191 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64181 ave 64181 max 64181 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128362 ave 128362 max 128362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128362 Ave neighs/atom = 64.181 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.985483218895, Press = -3.07207531671954 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8403.8345 -8403.8345 -8490.7334 -8490.7334 336.30767 336.30767 23409.547 23409.547 -164.56437 -164.56437 20000 -8404.1546 -8404.1546 -8489.9358 -8489.9358 331.98206 331.98206 23410.77 23410.77 -138.71626 -138.71626 Loop time of 74.8148 on 1 procs for 1000 steps with 2000 atoms Performance: 1.155 ns/day, 20.782 hours/ns, 13.366 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.426 | 74.426 | 74.426 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10601 | 0.10601 | 0.10601 | 0.0 | 0.14 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25094 | 0.25094 | 0.25094 | 0.0 | 0.34 Other | | 0.03179 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64202 ave 64202 max 64202 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128404 ave 128404 max 128404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128404 Ave neighs/atom = 64.202 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.046803454069, Press = -2.04841872691856 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8404.1546 -8404.1546 -8489.9358 -8489.9358 331.98206 331.98206 23410.77 23410.77 -138.71626 -138.71626 21000 -8403.8273 -8403.8273 -8488.8133 -8488.8133 328.90467 328.90467 23390.525 23390.525 1360.9493 1360.9493 Loop time of 73.2903 on 1 procs for 1000 steps with 2000 atoms Performance: 1.179 ns/day, 20.358 hours/ns, 13.644 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.021 | 73.021 | 73.021 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066067 | 0.066067 | 0.066067 | 0.0 | 0.09 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19155 | 0.19155 | 0.19155 | 0.0 | 0.26 Other | | 0.01201 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64221 ave 64221 max 64221 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128442 ave 128442 max 128442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128442 Ave neighs/atom = 64.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.988740131747, Press = -4.05978533850844 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8403.8273 -8403.8273 -8488.8133 -8488.8133 328.90467 328.90467 23390.525 23390.525 1360.9493 1360.9493 22000 -8404.9 -8404.9 -8490.1237 -8490.1237 329.82462 329.82462 23444.384 23444.384 -2451.4482 -2451.4482 Loop time of 71.8134 on 1 procs for 1000 steps with 2000 atoms Performance: 1.203 ns/day, 19.948 hours/ns, 13.925 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.546 | 71.546 | 71.546 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045704 | 0.045704 | 0.045704 | 0.0 | 0.06 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19016 | 0.19016 | 0.19016 | 0.0 | 0.26 Other | | 0.0317 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64236 ave 64236 max 64236 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128472 ave 128472 max 128472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128472 Ave neighs/atom = 64.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.079729046569, Press = -3.25016535645347 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8404.9 -8404.9 -8490.1237 -8490.1237 329.82462 329.82462 23444.384 23444.384 -2451.4482 -2451.4482 23000 -8402.3102 -8402.3102 -8489.0479 -8489.0479 335.68374 335.68374 23366.235 23366.235 3128.0304 3128.0304 Loop time of 71.3659 on 1 procs for 1000 steps with 2000 atoms Performance: 1.211 ns/day, 19.824 hours/ns, 14.012 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.058 | 71.058 | 71.058 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045987 | 0.045987 | 0.045987 | 0.0 | 0.06 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23045 | 0.23045 | 0.23045 | 0.0 | 0.32 Other | | 0.03184 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64172 ave 64172 max 64172 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128344 ave 128344 max 128344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128344 Ave neighs/atom = 64.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.923717741233, Press = 0.474376787923886 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8402.3102 -8402.3102 -8489.0479 -8489.0479 335.68374 335.68374 23366.235 23366.235 3128.0304 3128.0304 24000 -8403.2842 -8403.2842 -8488.8261 -8488.8261 331.05602 331.05602 23430.547 23430.547 -1418.9883 -1418.9883 Loop time of 72.6771 on 1 procs for 1000 steps with 2000 atoms Performance: 1.189 ns/day, 20.188 hours/ns, 13.759 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.348 | 72.348 | 72.348 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065763 | 0.065763 | 0.065763 | 0.0 | 0.09 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23134 | 0.23134 | 0.23134 | 0.0 | 0.32 Other | | 0.03187 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64235 ave 64235 max 64235 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128470 ave 128470 max 128470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128470 Ave neighs/atom = 64.235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.844997030951, Press = -5.45575589212268 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8403.2842 -8403.2842 -8488.8261 -8488.8261 331.05602 331.05602 23430.547 23430.547 -1418.9883 -1418.9883 25000 -8402.2943 -8402.2943 -8490.7983 -8490.7983 342.51959 342.51959 23403.384 23403.384 254.61724 254.61724 Loop time of 71.9804 on 1 procs for 1000 steps with 2000 atoms Performance: 1.200 ns/day, 19.995 hours/ns, 13.893 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.582 | 71.582 | 71.582 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1161 | 0.1161 | 0.1161 | 0.0 | 0.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23014 | 0.23014 | 0.23014 | 0.0 | 0.32 Other | | 0.05179 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64200 ave 64200 max 64200 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128400 ave 128400 max 128400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128400 Ave neighs/atom = 64.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.809940516757, Press = -0.762965987998425 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8402.2943 -8402.2943 -8490.7983 -8490.7983 342.51959 342.51959 23403.384 23403.384 254.61724 254.61724 26000 -8406.3295 -8406.3295 -8491.0349 -8491.0349 327.81887 327.81887 23409.388 23409.388 -290.29496 -290.29496 Loop time of 73.0862 on 1 procs for 1000 steps with 2000 atoms Performance: 1.182 ns/day, 20.302 hours/ns, 13.682 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.638 | 72.638 | 72.638 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1062 | 0.1062 | 0.1062 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29001 | 0.29001 | 0.29001 | 0.0 | 0.40 Other | | 0.05209 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64179 ave 64179 max 64179 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128358 ave 128358 max 128358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128358 Ave neighs/atom = 64.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.716287501342, Press = -2.53508631950233 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8406.3295 -8406.3295 -8491.0349 -8491.0349 327.81887 327.81887 23409.388 23409.388 -290.29496 -290.29496 27000 -8402.5473 -8402.5473 -8488.7607 -8488.7607 333.65471 333.65471 23413.084 23413.084 -5.6994704 -5.6994704 Loop time of 72.579 on 1 procs for 1000 steps with 2000 atoms Performance: 1.190 ns/day, 20.161 hours/ns, 13.778 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.284 | 72.284 | 72.284 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045655 | 0.045655 | 0.045655 | 0.0 | 0.06 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21795 | 0.21795 | 0.21795 | 0.0 | 0.30 Other | | 0.03182 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64193 ave 64193 max 64193 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128386 ave 128386 max 128386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128386 Ave neighs/atom = 64.193 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.766320991057, Press = -2.29850988604188 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8402.5473 -8402.5473 -8488.7607 -8488.7607 333.65471 333.65471 23413.084 23413.084 -5.6994704 -5.6994704 28000 -8401.4267 -8401.4267 -8488.1475 -8488.1475 335.61853 335.61853 23406.155 23406.155 382.62955 382.62955 Loop time of 63.7998 on 1 procs for 1000 steps with 2000 atoms Performance: 1.354 ns/day, 17.722 hours/ns, 15.674 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.57 | 63.57 | 63.57 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025469 | 0.025469 | 0.025469 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17309 | 0.17309 | 0.17309 | 0.0 | 0.27 Other | | 0.03169 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64213 ave 64213 max 64213 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128426 ave 128426 max 128426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128426 Ave neighs/atom = 64.213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.744189338623, Press = -1.87719018388999 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8401.4267 -8401.4267 -8488.1475 -8488.1475 335.61853 335.61853 23406.155 23406.155 382.62955 382.62955 29000 -8404.7311 -8404.7311 -8491.5835 -8491.5835 336.12773 336.12773 23406.218 23406.218 -146.04462 -146.04462 Loop time of 59.0088 on 1 procs for 1000 steps with 2000 atoms Performance: 1.464 ns/day, 16.391 hours/ns, 16.947 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.693 | 58.693 | 58.693 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065632 | 0.065632 | 0.065632 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23798 | 0.23798 | 0.23798 | 0.0 | 0.40 Other | | 0.01183 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64227 ave 64227 max 64227 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128454 ave 128454 max 128454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128454 Ave neighs/atom = 64.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.764316707432, Press = -2.34340973454519 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8404.7311 -8404.7311 -8491.5835 -8491.5835 336.12773 336.12773 23406.218 23406.218 -146.04462 -146.04462 30000 -8410.411 -8410.411 -8494.0548 -8494.0548 323.71025 323.71025 23402.921 23402.921 -184.69444 -184.69444 Loop time of 60.2495 on 1 procs for 1000 steps with 2000 atoms Performance: 1.434 ns/day, 16.736 hours/ns, 16.598 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.013 | 60.013 | 60.013 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035494 | 0.035494 | 0.035494 | 0.0 | 0.06 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14993 | 0.14993 | 0.14993 | 0.0 | 0.25 Other | | 0.05158 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64183 ave 64183 max 64183 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128366 ave 128366 max 128366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128366 Ave neighs/atom = 64.183 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.625962358189, Press = -2.55155895657622 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8410.411 -8410.411 -8494.0548 -8494.0548 323.71025 323.71025 23402.921 23402.921 -184.69444 -184.69444 31000 -8402.9921 -8402.9921 -8489.0738 -8489.0738 333.14492 333.14492 23409.428 23409.428 87.260121 87.260121 Loop time of 61.0562 on 1 procs for 1000 steps with 2000 atoms Performance: 1.415 ns/day, 16.960 hours/ns, 16.378 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.768 | 60.768 | 60.768 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045751 | 0.045751 | 0.045751 | 0.0 | 0.07 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21039 | 0.21039 | 0.21039 | 0.0 | 0.34 Other | | 0.03225 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64186 ave 64186 max 64186 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128372 ave 128372 max 128372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128372 Ave neighs/atom = 64.186 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.546324450338, Press = -1.00867288226314 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8402.9921 -8402.9921 -8489.0738 -8489.0738 333.14492 333.14492 23409.428 23409.428 87.260121 87.260121 32000 -8408.4409 -8408.4409 -8493.2345 -8493.2345 328.15969 328.15969 23385.423 23385.423 990.75838 990.75838 Loop time of 57.2356 on 1 procs for 1000 steps with 2000 atoms Performance: 1.510 ns/day, 15.899 hours/ns, 17.472 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.008 | 57.008 | 57.008 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025788 | 0.025788 | 0.025788 | 0.0 | 0.05 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16984 | 0.16984 | 0.16984 | 0.0 | 0.30 Other | | 0.03186 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64193 ave 64193 max 64193 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128386 ave 128386 max 128386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128386 Ave neighs/atom = 64.193 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.452804003263, Press = -3.09815905547074 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8408.4409 -8408.4409 -8493.2345 -8493.2345 328.15969 328.15969 23385.423 23385.423 990.75838 990.75838 33000 -8403.6019 -8403.6019 -8490.4114 -8490.4114 335.962 335.962 23443.664 23443.664 -2387.3451 -2387.3451 Loop time of 57.4324 on 1 procs for 1000 steps with 2000 atoms Performance: 1.504 ns/day, 15.953 hours/ns, 17.412 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.163 | 57.163 | 57.163 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027272 | 0.027272 | 0.027272 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21044 | 0.21044 | 0.21044 | 0.0 | 0.37 Other | | 0.03185 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64190 ave 64190 max 64190 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128380 ave 128380 max 128380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128380 Ave neighs/atom = 64.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.385878124054, Press = -1.78980300593689 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8403.6019 -8403.6019 -8490.4114 -8490.4114 335.962 335.962 23443.664 23443.664 -2387.3451 -2387.3451 34000 -8406.5644 -8406.5644 -8493.8321 -8493.8321 337.73522 337.73522 23369.847 23369.847 2285.282 2285.282 Loop time of 55.3989 on 1 procs for 1000 steps with 2000 atoms Performance: 1.560 ns/day, 15.389 hours/ns, 18.051 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.111 | 55.111 | 55.111 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085598 | 0.085598 | 0.085598 | 0.0 | 0.15 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.19073 | 0.19073 | 0.19073 | 0.0 | 0.34 Other | | 0.01166 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64181 ave 64181 max 64181 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128362 ave 128362 max 128362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128362 Ave neighs/atom = 64.181 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.372771165581, Press = -1.01709609311364 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8406.5644 -8406.5644 -8493.8321 -8493.8321 337.73522 337.73522 23369.847 23369.847 2285.282 2285.282 35000 -8404.2948 -8404.2948 -8488.7013 -8488.7013 326.66183 326.66183 23438.773 23438.773 -1867.2205 -1867.2205 Loop time of 56.3067 on 1 procs for 1000 steps with 2000 atoms Performance: 1.534 ns/day, 15.641 hours/ns, 17.760 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.067 | 56.067 | 56.067 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045542 | 0.045542 | 0.045542 | 0.0 | 0.08 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18222 | 0.18222 | 0.18222 | 0.0 | 0.32 Other | | 0.01164 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64228 ave 64228 max 64228 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128456 ave 128456 max 128456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128456 Ave neighs/atom = 64.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.379908517888, Press = -4.01058847769246 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8404.2948 -8404.2948 -8488.7013 -8488.7013 326.66183 326.66183 23438.773 23438.773 -1867.2205 -1867.2205 36000 -8402.5073 -8402.5073 -8487.6739 -8487.6739 329.60357 329.60357 23391.906 23391.906 1508.8665 1508.8665 Loop time of 53.0366 on 1 procs for 1000 steps with 2000 atoms Performance: 1.629 ns/day, 14.732 hours/ns, 18.855 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.869 | 52.869 | 52.869 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045781 | 0.045781 | 0.045781 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10995 | 0.10995 | 0.10995 | 0.0 | 0.21 Other | | 0.01231 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64196 ave 64196 max 64196 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128392 ave 128392 max 128392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128392 Ave neighs/atom = 64.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.381787246047, Press = 1.83880391891317 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8402.5073 -8402.5073 -8487.6739 -8487.6739 329.60357 329.60357 23391.906 23391.906 1508.8665 1508.8665 37000 -8406.2291 -8406.2291 -8491.5677 -8491.5677 330.26903 330.26903 23399.306 23399.306 396.94071 396.94071 Loop time of 49.2813 on 1 procs for 1000 steps with 2000 atoms Performance: 1.753 ns/day, 13.689 hours/ns, 20.292 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.074 | 49.074 | 49.074 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085667 | 0.085667 | 0.085667 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.089956 | 0.089956 | 0.089956 | 0.0 | 0.18 Other | | 0.03164 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64222 ave 64222 max 64222 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128444 ave 128444 max 128444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128444 Ave neighs/atom = 64.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.409281637095, Press = -5.63042795547891 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8406.2291 -8406.2291 -8491.5677 -8491.5677 330.26903 330.26903 23399.306 23399.306 396.94071 396.94071 38000 -8401.9338 -8401.9338 -8489.0081 -8489.0081 336.9866 336.9866 23428.277 23428.277 -1101.802 -1101.802 Loop time of 49.3521 on 1 procs for 1000 steps with 2000 atoms Performance: 1.751 ns/day, 13.709 hours/ns, 20.263 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.165 | 49.165 | 49.165 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045068 | 0.045068 | 0.045068 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13013 | 0.13013 | 0.13013 | 0.0 | 0.26 Other | | 0.01146 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64219 ave 64219 max 64219 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128438 ave 128438 max 128438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128438 Ave neighs/atom = 64.219 Neighbor list builds = 0 Dangerous builds = 0 23408.4239036803 LAMMPS calculation completed 14798 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8438.1821 -8438.1821 -8506.8991 -8506.8991 265.94198 265.94198 23345.2 23345.2 1106.6193 1106.6193 39000 -8434.8384 -8434.8384 -8505.3613 -8505.3613 272.93114 272.93114 23364.524 23364.524 7.2851896 7.2851896 Loop time of 48.944 on 1 procs for 1000 steps with 2000 atoms Performance: 1.765 ns/day, 13.596 hours/ns, 20.431 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.756 | 48.756 | 48.756 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045777 | 0.045777 | 0.045777 | 0.0 | 0.09 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13057 | 0.13057 | 0.13057 | 0.0 | 0.27 Other | | 0.01171 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64132 ave 64132 max 64132 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128264 ave 128264 max 128264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128264 Ave neighs/atom = 64.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.418911563883, Press = 0.645039641287075 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8434.8384 -8434.8384 -8505.3613 -8505.3613 272.93114 272.93114 23364.524 23364.524 7.2851896 7.2851896 40000 -8438.4295 -8438.4295 -8506.8803 -8506.8803 264.91152 264.91152 23391.594 23391.594 -2134.528 -2134.528 Loop time of 56.4703 on 1 procs for 1000 steps with 2000 atoms Performance: 1.530 ns/day, 15.686 hours/ns, 17.708 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.22 | 56.22 | 56.22 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085726 | 0.085726 | 0.085726 | 0.0 | 0.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15299 | 0.15299 | 0.15299 | 0.0 | 0.27 Other | | 0.01154 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64117 ave 64117 max 64117 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128234 ave 128234 max 128234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128234 Ave neighs/atom = 64.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.386859697006, Press = 0.102662486196032 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8438.4295 -8438.4295 -8506.8803 -8506.8803 264.91152 264.91152 23391.594 23391.594 -2134.528 -2134.528 41000 -8437.2205 -8437.2205 -8509.0213 -8509.0213 277.8766 277.8766 23401.472 23401.472 -3003.1755 -3003.1755 Loop time of 55.9837 on 1 procs for 1000 steps with 2000 atoms Performance: 1.543 ns/day, 15.551 hours/ns, 17.862 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.62 | 55.62 | 55.62 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065213 | 0.065213 | 0.065213 | 0.0 | 0.12 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28733 | 0.28733 | 0.28733 | 0.0 | 0.51 Other | | 0.01151 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64108 ave 64108 max 64108 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128216 ave 128216 max 128216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128216 Ave neighs/atom = 64.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.371997329921, Press = -1.91377008525924 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8437.2205 -8437.2205 -8509.0213 -8509.0213 277.8766 277.8766 23401.472 23401.472 -3003.1755 -3003.1755 42000 -8436.4973 -8436.4973 -8507.3066 -8507.3066 274.03938 274.03938 23361.182 23361.182 2.5647836 2.5647836 Loop time of 56.4157 on 1 procs for 1000 steps with 2000 atoms Performance: 1.531 ns/day, 15.671 hours/ns, 17.726 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.148 | 56.148 | 56.148 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10542 | 0.10542 | 0.10542 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15072 | 0.15072 | 0.15072 | 0.0 | 0.27 Other | | 0.01175 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64108 ave 64108 max 64108 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128216 ave 128216 max 128216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128216 Ave neighs/atom = 64.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.294939108747, Press = -2.52889913703538 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8436.4973 -8436.4973 -8507.3066 -8507.3066 274.03938 274.03938 23361.182 23361.182 2.5647836 2.5647836 43000 -8433.5283 -8433.5283 -8503.7441 -8503.7441 271.74246 271.74246 23349.873 23349.873 1297.9219 1297.9219 Loop time of 56.6184 on 1 procs for 1000 steps with 2000 atoms Performance: 1.526 ns/day, 15.727 hours/ns, 17.662 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.317 | 56.317 | 56.317 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045368 | 0.045368 | 0.045368 | 0.0 | 0.08 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.24419 | 0.24419 | 0.24419 | 0.0 | 0.43 Other | | 0.01165 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64106 ave 64106 max 64106 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128212 ave 128212 max 128212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128212 Ave neighs/atom = 64.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.331215690565, Press = -0.736226713724618 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8433.5283 -8433.5283 -8503.7441 -8503.7441 271.74246 271.74246 23349.873 23349.873 1297.9219 1297.9219 44000 -8437.5597 -8437.5597 -8509.0379 -8509.0379 276.62796 276.62796 23349.492 23349.492 531.68705 531.68705 Loop time of 56.5691 on 1 procs for 1000 steps with 2000 atoms Performance: 1.527 ns/day, 15.714 hours/ns, 17.677 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.362 | 56.362 | 56.362 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025343 | 0.025343 | 0.025343 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13986 | 0.13986 | 0.13986 | 0.0 | 0.25 Other | | 0.04161 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64137 ave 64137 max 64137 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128274 ave 128274 max 128274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128274 Ave neighs/atom = 64.137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.38360420709, Press = 0.0890746685055901 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8437.5597 -8437.5597 -8509.0379 -8509.0379 276.62796 276.62796 23349.492 23349.492 531.68705 531.68705 45000 -8433.1177 -8433.1177 -8505.8048 -8505.8048 281.30658 281.30658 23363.337 23363.337 162.3609 162.3609 Loop time of 56.4186 on 1 procs for 1000 steps with 2000 atoms Performance: 1.531 ns/day, 15.672 hours/ns, 17.725 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.212 | 56.212 | 56.212 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045192 | 0.045192 | 0.045192 | 0.0 | 0.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15021 | 0.15021 | 0.15021 | 0.0 | 0.27 Other | | 0.01149 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64100 ave 64100 max 64100 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128200 ave 128200 max 128200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128200 Ave neighs/atom = 64.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.414680957796, Press = 0.210877634572731 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8433.1177 -8433.1177 -8505.8048 -8505.8048 281.30658 281.30658 23363.337 23363.337 162.3609 162.3609 46000 -8437.3502 -8437.3502 -8506.5129 -8506.5129 267.66694 267.66694 23391.053 23391.053 -2055.3853 -2055.3853 Loop time of 55.0671 on 1 procs for 1000 steps with 2000 atoms Performance: 1.569 ns/day, 15.296 hours/ns, 18.160 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.76 | 54.76 | 54.76 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045556 | 0.045556 | 0.045556 | 0.0 | 0.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21017 | 0.21017 | 0.21017 | 0.0 | 0.38 Other | | 0.05146 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64122 ave 64122 max 64122 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128244 ave 128244 max 128244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128244 Ave neighs/atom = 64.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.466484803706, Press = 0.486980975236441 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8437.3502 -8437.3502 -8506.5129 -8506.5129 267.66694 267.66694 23391.053 23391.053 -2055.3853 -2055.3853 47000 -8432.5053 -8432.5053 -8503.6954 -8503.6954 275.51331 275.51331 23418.607 23418.607 -3449.0716 -3449.0716 Loop time of 50.5272 on 1 procs for 1000 steps with 2000 atoms Performance: 1.710 ns/day, 14.035 hours/ns, 19.791 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.342 | 50.342 | 50.342 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045235 | 0.045235 | 0.045235 | 0.0 | 0.09 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10874 | 0.10874 | 0.10874 | 0.0 | 0.22 Other | | 0.03148 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64088 ave 64088 max 64088 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128176 ave 128176 max 128176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128176 Ave neighs/atom = 64.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.489044447734, Press = -1.47397845158102 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8432.5053 -8432.5053 -8503.6954 -8503.6954 275.51331 275.51331 23418.607 23418.607 -3449.0716 -3449.0716 48000 -8436.7247 -8436.7247 -8507.3333 -8507.3333 273.26241 273.26241 23370.686 23370.686 -675.49753 -675.49753 Loop time of 50.8564 on 1 procs for 1000 steps with 2000 atoms Performance: 1.699 ns/day, 14.127 hours/ns, 19.663 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.69 | 50.69 | 50.69 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025392 | 0.025392 | 0.025392 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12948 | 0.12948 | 0.12948 | 0.0 | 0.25 Other | | 0.01158 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64115 ave 64115 max 64115 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128230 ave 128230 max 128230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128230 Ave neighs/atom = 64.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.521382562437, Press = -1.93350900372472 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8436.7247 -8436.7247 -8507.3333 -8507.3333 273.26241 273.26241 23370.686 23370.686 -675.49753 -675.49753 49000 -8435.8368 -8435.8368 -8507.4526 -8507.4526 277.16062 277.16062 23337.714 23337.714 1680.2466 1680.2466 Loop time of 50.008 on 1 procs for 1000 steps with 2000 atoms Performance: 1.728 ns/day, 13.891 hours/ns, 19.997 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.732 | 49.732 | 49.732 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045037 | 0.045037 | 0.045037 | 0.0 | 0.09 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17965 | 0.17965 | 0.17965 | 0.0 | 0.36 Other | | 0.05159 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64115 ave 64115 max 64115 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128230 ave 128230 max 128230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128230 Ave neighs/atom = 64.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.521655723761, Press = -0.877162298753698 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8435.8368 -8435.8368 -8507.4526 -8507.4526 277.16062 277.16062 23337.714 23337.714 1680.2466 1680.2466 50000 -8437.2442 -8437.2442 -8506.8511 -8506.8511 269.38607 269.38607 23341.717 23341.717 1459.9684 1459.9684 Loop time of 51.6412 on 1 procs for 1000 steps with 2000 atoms Performance: 1.673 ns/day, 14.345 hours/ns, 19.364 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.436 | 51.436 | 51.436 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065289 | 0.065289 | 0.065289 | 0.0 | 0.13 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1288 | 0.1288 | 0.1288 | 0.0 | 0.25 Other | | 0.01146 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64112 ave 64112 max 64112 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128224 ave 128224 max 128224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128224 Ave neighs/atom = 64.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.477880642833, Press = 0.436639016047669 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8437.2442 -8437.2442 -8506.8511 -8506.8511 269.38607 269.38607 23341.717 23341.717 1459.9684 1459.9684 51000 -8433.3833 -8433.3833 -8505.2103 -8505.2103 277.9778 277.9778 23365.481 23365.481 53.027021 53.027021 Loop time of 50.8522 on 1 procs for 1000 steps with 2000 atoms Performance: 1.699 ns/day, 14.126 hours/ns, 19.665 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.646 | 50.646 | 50.646 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025392 | 0.025392 | 0.025392 | 0.0 | 0.05 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1094 | 0.1094 | 0.1094 | 0.0 | 0.22 Other | | 0.07175 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64111 ave 64111 max 64111 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128222 ave 128222 max 128222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128222 Ave neighs/atom = 64.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.498671230206, Press = 0.341854276630457 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8433.3833 -8433.3833 -8505.2103 -8505.2103 277.9778 277.9778 23365.481 23365.481 53.027021 53.027021 52000 -8437.2381 -8437.2381 -8507.7727 -8507.7727 272.97621 272.97621 23382.722 23382.722 -1537.5757 -1537.5757 Loop time of 47.5222 on 1 procs for 1000 steps with 2000 atoms Performance: 1.818 ns/day, 13.201 hours/ns, 21.043 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.356 | 47.356 | 47.356 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045312 | 0.045312 | 0.045312 | 0.0 | 0.10 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10977 | 0.10977 | 0.10977 | 0.0 | 0.23 Other | | 0.01142 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64127 ave 64127 max 64127 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128254 ave 128254 max 128254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128254 Ave neighs/atom = 64.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.521526017051, Press = -0.108025006750024 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8437.2381 -8437.2381 -8507.7727 -8507.7727 272.97621 272.97621 23382.722 23382.722 -1537.5757 -1537.5757 53000 -8435.8013 -8435.8013 -8506.3181 -8506.3181 272.9073 272.9073 23378.816 23378.816 -1084.3907 -1084.3907 Loop time of 49.2007 on 1 procs for 1000 steps with 2000 atoms Performance: 1.756 ns/day, 13.667 hours/ns, 20.325 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.015 | 49.015 | 49.015 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045229 | 0.045229 | 0.045229 | 0.0 | 0.09 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12856 | 0.12856 | 0.12856 | 0.0 | 0.26 Other | | 0.01148 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64107 ave 64107 max 64107 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128214 ave 128214 max 128214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128214 Ave neighs/atom = 64.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.557770099588, Press = -0.812963090517022 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8435.8013 -8435.8013 -8506.3181 -8506.3181 272.9073 272.9073 23378.816 23378.816 -1084.3907 -1084.3907 54000 -8433.8885 -8433.8885 -8507.6845 -8507.6845 285.59822 285.59822 23370.995 23370.995 -536.49747 -536.49747 Loop time of 51.4151 on 1 procs for 1000 steps with 2000 atoms Performance: 1.680 ns/day, 14.282 hours/ns, 19.450 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.129 | 51.129 | 51.129 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045238 | 0.045238 | 0.045238 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22936 | 0.22936 | 0.22936 | 0.0 | 0.45 Other | | 0.01137 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64107 ave 64107 max 64107 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128214 ave 128214 max 128214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128214 Ave neighs/atom = 64.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.552986283834, Press = -1.55870500295374 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8433.8885 -8433.8885 -8507.6845 -8507.6845 285.59822 285.59822 23370.995 23370.995 -536.49747 -536.49747 55000 -8437.7765 -8437.7765 -8507.2558 -8507.2558 268.89228 268.89228 23317.139 23317.139 3024.915 3024.915 Loop time of 48.4286 on 1 procs for 1000 steps with 2000 atoms Performance: 1.784 ns/day, 13.452 hours/ns, 20.649 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.143 | 48.143 | 48.143 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065307 | 0.065307 | 0.065307 | 0.0 | 0.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20917 | 0.20917 | 0.20917 | 0.0 | 0.43 Other | | 0.01156 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64093 ave 64093 max 64093 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128186 ave 128186 max 128186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128186 Ave neighs/atom = 64.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.563234752104, Press = -1.67835629842109 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8437.7765 -8437.7765 -8507.2558 -8507.2558 268.89228 268.89228 23317.139 23317.139 3024.915 3024.915 56000 -8438.4959 -8438.4959 -8508.6252 -8508.6252 271.40785 271.40785 23320.064 23320.064 2615.8941 2615.8941 Loop time of 52.3857 on 1 procs for 1000 steps with 2000 atoms Performance: 1.649 ns/day, 14.552 hours/ns, 19.089 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.131 | 52.131 | 52.131 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025245 | 0.025245 | 0.025245 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19844 | 0.19844 | 0.19844 | 0.0 | 0.38 Other | | 0.03147 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64130 ave 64130 max 64130 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128260 ave 128260 max 128260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128260 Ave neighs/atom = 64.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.540024051453, Press = 0.265412473254053 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8438.4959 -8438.4959 -8508.6252 -8508.6252 271.40785 271.40785 23320.064 23320.064 2615.8941 2615.8941 57000 -8436.6782 -8436.6782 -8506.8686 -8506.8686 271.64418 271.64418 23354.134 23354.134 474.79792 474.79792 Loop time of 53.3318 on 1 procs for 1000 steps with 2000 atoms Performance: 1.620 ns/day, 14.814 hours/ns, 18.751 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.046 | 53.046 | 53.046 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06518 | 0.06518 | 0.06518 | 0.0 | 0.12 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20939 | 0.20939 | 0.20939 | 0.0 | 0.39 Other | | 0.0115 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64112 ave 64112 max 64112 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128224 ave 128224 max 128224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128224 Ave neighs/atom = 64.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.566119052095, Press = 0.346607238816372 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8436.6782 -8436.6782 -8506.8686 -8506.8686 271.64418 271.64418 23354.134 23354.134 474.79792 474.79792 58000 -8433.2572 -8433.2572 -8506.0682 -8506.0682 281.78633 281.78633 23381.608 23381.608 -1116.8651 -1116.8651 Loop time of 51.2346 on 1 procs for 1000 steps with 2000 atoms Performance: 1.686 ns/day, 14.232 hours/ns, 19.518 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.028 | 51.028 | 51.028 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085473 | 0.085473 | 0.085473 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10915 | 0.10915 | 0.10915 | 0.0 | 0.21 Other | | 0.01157 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64114 ave 64114 max 64114 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128228 ave 128228 max 128228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128228 Ave neighs/atom = 64.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.575927168093, Press = -0.121679321259621 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8433.2572 -8433.2572 -8506.0682 -8506.0682 281.78633 281.78633 23381.608 23381.608 -1116.8651 -1116.8651 59000 -8437.4798 -8437.4798 -8507.8953 -8507.8953 272.51535 272.51535 23388.539 23388.539 -1988.995 -1988.995 Loop time of 44.9503 on 1 procs for 1000 steps with 2000 atoms Performance: 1.922 ns/day, 12.486 hours/ns, 22.247 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.725 | 44.725 | 44.725 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045155 | 0.045155 | 0.045155 | 0.0 | 0.10 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16847 | 0.16847 | 0.16847 | 0.0 | 0.37 Other | | 0.01148 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64101 ave 64101 max 64101 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128202 ave 128202 max 128202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128202 Ave neighs/atom = 64.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.619276436188, Press = -0.907524076959544 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8437.4798 -8437.4798 -8507.8953 -8507.8953 272.51535 272.51535 23388.539 23388.539 -1988.995 -1988.995 60000 -8438.3685 -8438.3685 -8507.2592 -8507.2592 266.61396 266.61396 23363.493 23363.493 -213.44459 -213.44459 Loop time of 43.1744 on 1 procs for 1000 steps with 2000 atoms Performance: 2.001 ns/day, 11.993 hours/ns, 23.162 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.03 | 43.03 | 43.03 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025043 | 0.025043 | 0.025043 | 0.0 | 0.06 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10822 | 0.10822 | 0.10822 | 0.0 | 0.25 Other | | 0.01133 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64095 ave 64095 max 64095 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128190 ave 128190 max 128190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128190 Ave neighs/atom = 64.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.617375211767, Press = -1.88219996846895 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8438.3685 -8438.3685 -8507.2592 -8507.2592 266.61396 266.61396 23363.493 23363.493 -213.44459 -213.44459 61000 -8437.0806 -8437.0806 -8508.3998 -8508.3998 276.01279 276.01279 23317.764 23317.764 2925.465 2925.465 Loop time of 40.8374 on 1 procs for 1000 steps with 2000 atoms Performance: 2.116 ns/day, 11.344 hours/ns, 24.487 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.652 | 40.652 | 40.652 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02496 | 0.02496 | 0.02496 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14901 | 0.14901 | 0.14901 | 0.0 | 0.36 Other | | 0.0113 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64123 ave 64123 max 64123 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128246 ave 128246 max 128246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128246 Ave neighs/atom = 64.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.557901518131, Press = -0.942109009597969 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8437.0806 -8437.0806 -8508.3998 -8508.3998 276.01279 276.01279 23317.764 23317.764 2925.465 2925.465 62000 -8436.8535 -8436.8535 -8506.1885 -8506.1885 268.33332 268.33332 23341.312 23341.312 1439.6128 1439.6128 Loop time of 42.0054 on 1 procs for 1000 steps with 2000 atoms Performance: 2.057 ns/day, 11.668 hours/ns, 23.806 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.801 | 41.801 | 41.801 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025246 | 0.025246 | 0.025246 | 0.0 | 0.06 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16777 | 0.16777 | 0.16777 | 0.0 | 0.40 Other | | 0.01141 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64138 ave 64138 max 64138 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128276 ave 128276 max 128276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128276 Ave neighs/atom = 64.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.542173737316, Press = 0.256102393752598 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8436.8535 -8436.8535 -8506.1885 -8506.1885 268.33332 268.33332 23341.312 23341.312 1439.6128 1439.6128 63000 -8435.2157 -8435.2157 -8504.0921 -8504.0921 266.55867 266.55867 23366.761 23366.761 41.456534 41.456534 Loop time of 45.0209 on 1 procs for 1000 steps with 2000 atoms Performance: 1.919 ns/day, 12.506 hours/ns, 22.212 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.835 | 44.835 | 44.835 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065264 | 0.065264 | 0.065264 | 0.0 | 0.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10878 | 0.10878 | 0.10878 | 0.0 | 0.24 Other | | 0.01149 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64116 ave 64116 max 64116 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128232 ave 128232 max 128232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128232 Ave neighs/atom = 64.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.493706606266, Press = 0.193990917900479 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8435.2157 -8435.2157 -8504.0921 -8504.0921 266.55867 266.55867 23366.761 23366.761 41.456534 41.456534 64000 -8437.0903 -8437.0903 -8507.643 -8507.643 273.04603 273.04603 23363.144 23363.144 -245.78315 -245.78315 Loop time of 58.6548 on 1 procs for 1000 steps with 2000 atoms Performance: 1.473 ns/day, 16.293 hours/ns, 17.049 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.427 | 58.427 | 58.427 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024937 | 0.024937 | 0.024937 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19177 | 0.19177 | 0.19177 | 0.0 | 0.33 Other | | 0.01131 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64149 ave 64149 max 64149 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128298 ave 128298 max 128298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128298 Ave neighs/atom = 64.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.492981500555, Press = -0.0310108541025842 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8437.0903 -8437.0903 -8507.643 -8507.643 273.04603 273.04603 23363.144 23363.144 -245.78315 -245.78315 65000 -8435.8129 -8435.8129 -8505.286 -8505.286 268.86806 268.86806 23371.179 23371.179 -446.79295 -446.79295 Loop time of 64.1622 on 1 procs for 1000 steps with 2000 atoms Performance: 1.347 ns/day, 17.823 hours/ns, 15.585 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.916 | 63.916 | 63.916 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064948 | 0.064948 | 0.064948 | 0.0 | 0.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16979 | 0.16979 | 0.16979 | 0.0 | 0.26 Other | | 0.01146 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64105 ave 64105 max 64105 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128210 ave 128210 max 128210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128210 Ave neighs/atom = 64.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.526131830175, Press = -0.356831561892341 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8435.8129 -8435.8129 -8505.286 -8505.286 268.86806 268.86806 23371.179 23371.179 -446.79295 -446.79295 66000 -8437.9257 -8437.9257 -8507.6033 -8507.6033 269.65961 269.65961 23373.281 23373.281 -936.84967 -936.84967 Loop time of 63.7198 on 1 procs for 1000 steps with 2000 atoms Performance: 1.356 ns/day, 17.700 hours/ns, 15.694 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.321 | 63.321 | 63.321 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085073 | 0.085073 | 0.085073 | 0.0 | 0.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24138 | 0.24138 | 0.24138 | 0.0 | 0.38 Other | | 0.07189 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64138 ave 64138 max 64138 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128276 ave 128276 max 128276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128276 Ave neighs/atom = 64.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.542444657557, Press = -0.901972028343145 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8437.9257 -8437.9257 -8507.6033 -8507.6033 269.65961 269.65961 23373.281 23373.281 -936.84967 -936.84967 67000 -8436.7117 -8436.7117 -8508.9328 -8508.9328 279.5032 279.5032 23359.451 23359.451 -32.679361 -32.679361 Loop time of 63.6582 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.683 hours/ns, 15.709 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.41 | 63.41 | 63.41 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025733 | 0.025733 | 0.025733 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19081 | 0.19081 | 0.19081 | 0.0 | 0.30 Other | | 0.0315 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64099 ave 64099 max 64099 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128198 ave 128198 max 128198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128198 Ave neighs/atom = 64.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.545804515296, Press = -1.38061556861044 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8436.7117 -8436.7117 -8508.9328 -8508.9328 279.5032 279.5032 23359.451 23359.451 -32.679361 -32.679361 68000 -8435.4196 -8435.4196 -8505.5724 -8505.5724 271.49872 271.49872 23311.472 23311.472 3759.8228 3759.8228 Loop time of 64.0988 on 1 procs for 1000 steps with 2000 atoms Performance: 1.348 ns/day, 17.805 hours/ns, 15.601 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.815 | 63.815 | 63.815 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10506 | 0.10506 | 0.10506 | 0.0 | 0.16 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16651 | 0.16651 | 0.16651 | 0.0 | 0.26 Other | | 0.01186 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64115 ave 64115 max 64115 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128230 ave 128230 max 128230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128230 Ave neighs/atom = 64.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.507938921855, Press = -0.593428470684504 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8435.4196 -8435.4196 -8505.5724 -8505.5724 271.49872 271.49872 23311.472 23311.472 3759.8228 3759.8228 69000 -8439.6785 -8439.6785 -8508.3235 -8508.3235 265.66341 265.66341 23336.653 23336.653 1481.3193 1481.3193 Loop time of 62.2979 on 1 procs for 1000 steps with 2000 atoms Performance: 1.387 ns/day, 17.305 hours/ns, 16.052 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.971 | 61.971 | 61.971 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045117 | 0.045117 | 0.045117 | 0.0 | 0.07 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.27027 | 0.27027 | 0.27027 | 0.0 | 0.43 Other | | 0.0115 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64145 ave 64145 max 64145 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128290 ave 128290 max 128290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128290 Ave neighs/atom = 64.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.474228076981, Press = 0.243006736202019 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8439.6785 -8439.6785 -8508.3235 -8508.3235 265.66341 265.66341 23336.653 23336.653 1481.3193 1481.3193 70000 -8435.0895 -8435.0895 -8506.56 -8506.56 276.59817 276.59817 23367.889 23367.889 -278.12739 -278.12739 Loop time of 58.0099 on 1 procs for 1000 steps with 2000 atoms Performance: 1.489 ns/day, 16.114 hours/ns, 17.238 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.684 | 57.684 | 57.684 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02493 | 0.02493 | 0.02493 | 0.0 | 0.04 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.26987 | 0.26987 | 0.26987 | 0.0 | 0.47 Other | | 0.03144 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64105 ave 64105 max 64105 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128210 ave 128210 max 128210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128210 Ave neighs/atom = 64.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.442571483047, Press = 0.144845142409904 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8435.0895 -8435.0895 -8506.56 -8506.56 276.59817 276.59817 23367.889 23367.889 -278.12739 -278.12739 71000 -8436.0882 -8436.0882 -8507.0836 -8507.0836 274.75944 274.75944 23389.397 23389.397 -1844.459 -1844.459 Loop time of 53.9384 on 1 procs for 1000 steps with 2000 atoms Performance: 1.602 ns/day, 14.983 hours/ns, 18.540 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.732 | 53.732 | 53.732 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044879 | 0.044879 | 0.044879 | 0.0 | 0.08 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15053 | 0.15053 | 0.15053 | 0.0 | 0.28 Other | | 0.01136 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64117 ave 64117 max 64117 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128234 ave 128234 max 128234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128234 Ave neighs/atom = 64.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.42106471613, Press = -0.029116812508255 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8436.0882 -8436.0882 -8507.0836 -8507.0836 274.75944 274.75944 23389.397 23389.397 -1844.459 -1844.459 72000 -8434.9845 -8434.9845 -8505.9694 -8505.9694 274.71893 274.71893 23393.39 23393.39 -2022.3797 -2022.3797 Loop time of 50.3695 on 1 procs for 1000 steps with 2000 atoms Performance: 1.715 ns/day, 13.992 hours/ns, 19.853 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.162 | 50.162 | 50.162 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044763 | 0.044763 | 0.044763 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15145 | 0.15145 | 0.15145 | 0.0 | 0.30 Other | | 0.01156 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64119 ave 64119 max 64119 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128238 ave 128238 max 128238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128238 Ave neighs/atom = 64.119 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.461119368353, Press = -0.745675087684422 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8434.9845 -8434.9845 -8505.9694 -8505.9694 274.71893 274.71893 23393.39 23393.39 -2022.3797 -2022.3797 73000 -8438.1875 -8438.1875 -8508.7138 -8508.7138 272.94397 272.94397 23362.914 23362.914 -321.08887 -321.08887 Loop time of 52.9577 on 1 procs for 1000 steps with 2000 atoms Performance: 1.631 ns/day, 14.710 hours/ns, 18.883 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.731 | 52.731 | 52.731 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044697 | 0.044697 | 0.044697 | 0.0 | 0.08 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15057 | 0.15057 | 0.15057 | 0.0 | 0.28 Other | | 0.0314 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64113 ave 64113 max 64113 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128226 ave 128226 max 128226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128226 Ave neighs/atom = 64.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.464840695385, Press = -1.41225549188585 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8438.1875 -8438.1875 -8508.7138 -8508.7138 272.94397 272.94397 23362.914 23362.914 -321.08887 -321.08887 74000 -8434.7 -8434.7 -8505.9215 -8505.9215 275.63461 275.63461 23336.073 23336.073 2032.2594 2032.2594 Loop time of 56.4814 on 1 procs for 1000 steps with 2000 atoms Performance: 1.530 ns/day, 15.689 hours/ns, 17.705 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.247 | 56.247 | 56.247 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024912 | 0.024912 | 0.024912 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19812 | 0.19812 | 0.19812 | 0.0 | 0.35 Other | | 0.01156 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64101 ave 64101 max 64101 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128202 ave 128202 max 128202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128202 Ave neighs/atom = 64.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.47016335125, Press = -0.656970732334013 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8434.7 -8434.7 -8505.9215 -8505.9215 275.63461 275.63461 23336.073 23336.073 2032.2594 2032.2594 75000 -8433.3714 -8433.3714 -8504.8004 -8504.8004 276.43775 276.43775 23354.757 23354.757 864.31065 864.31065 Loop time of 58.4624 on 1 procs for 1000 steps with 2000 atoms Performance: 1.478 ns/day, 16.240 hours/ns, 17.105 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.198 | 58.198 | 58.198 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024841 | 0.024841 | 0.024841 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20782 | 0.20782 | 0.20782 | 0.0 | 0.36 Other | | 0.0314 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64135 ave 64135 max 64135 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128270 ave 128270 max 128270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128270 Ave neighs/atom = 64.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.46559534055, Press = -0.0302020325408022 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8433.3714 -8433.3714 -8504.8004 -8504.8004 276.43775 276.43775 23354.757 23354.757 864.31065 864.31065 76000 -8437.1243 -8437.1243 -8506.8662 -8506.8662 269.90834 269.90834 23362.978 23362.978 -59.487101 -59.487101 Loop time of 71.0078 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.724 hours/ns, 14.083 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.664 | 70.664 | 70.664 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10535 | 0.10535 | 0.10535 | 0.0 | 0.15 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20671 | 0.20671 | 0.20671 | 0.0 | 0.29 Other | | 0.03148 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64125 ave 64125 max 64125 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128250 ave 128250 max 128250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128250 Ave neighs/atom = 64.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.491411918995, Press = 0.0082884284030168 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8437.1243 -8437.1243 -8506.8662 -8506.8662 269.90834 269.90834 23362.978 23362.978 -59.487101 -59.487101 77000 -8433.8098 -8433.8098 -8504.4278 -8504.4278 273.29918 273.29918 23379.985 23379.985 -833.50261 -833.50261 Loop time of 66.7291 on 1 procs for 1000 steps with 2000 atoms Performance: 1.295 ns/day, 18.536 hours/ns, 14.986 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.446 | 66.446 | 66.446 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065063 | 0.065063 | 0.065063 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18677 | 0.18677 | 0.18677 | 0.0 | 0.28 Other | | 0.03126 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64099 ave 64099 max 64099 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128198 ave 128198 max 128198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128198 Ave neighs/atom = 64.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.513821996886, Press = -0.308670376427001 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8433.8098 -8433.8098 -8504.4278 -8504.4278 273.29918 273.29918 23379.985 23379.985 -833.50261 -833.50261 78000 -8437.5357 -8437.5357 -8507.301 -8507.301 269.99871 269.99871 23386.953 23386.953 -1811.5319 -1811.5319 Loop time of 57.3094 on 1 procs for 1000 steps with 2000 atoms Performance: 1.508 ns/day, 15.919 hours/ns, 17.449 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.046 | 57.046 | 57.046 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045092 | 0.045092 | 0.045092 | 0.0 | 0.08 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20747 | 0.20747 | 0.20747 | 0.0 | 0.36 Other | | 0.01132 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64146 ave 64146 max 64146 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128292 ave 128292 max 128292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128292 Ave neighs/atom = 64.146 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.527191430444, Press = -0.979040810241782 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8437.5357 -8437.5357 -8507.301 -8507.301 269.99871 269.99871 23386.953 23386.953 -1811.5319 -1811.5319 79000 -8430.7189 -8430.7189 -8503.0174 -8503.0174 279.80253 279.80253 23362.715 23362.715 688.76938 688.76938 Loop time of 59.4458 on 1 procs for 1000 steps with 2000 atoms Performance: 1.453 ns/day, 16.513 hours/ns, 16.822 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.011 | 59.011 | 59.011 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15538 | 0.15538 | 0.15538 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26802 | 0.26802 | 0.26802 | 0.0 | 0.45 Other | | 0.01157 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64108 ave 64108 max 64108 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128216 ave 128216 max 128216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128216 Ave neighs/atom = 64.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.545303077964, Press = -1.38839913081408 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8430.7189 -8430.7189 -8503.0174 -8503.0174 279.80253 279.80253 23362.715 23362.715 688.76938 688.76938 80000 -8437.9416 -8437.9416 -8508.1538 -8508.1538 271.72865 271.72865 23328.75 23328.75 2102.3195 2102.3195 Loop time of 59.4777 on 1 procs for 1000 steps with 2000 atoms Performance: 1.453 ns/day, 16.522 hours/ns, 16.813 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.173 | 59.173 | 59.173 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085033 | 0.085033 | 0.085033 | 0.0 | 0.14 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20782 | 0.20782 | 0.20782 | 0.0 | 0.35 Other | | 0.01132 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64150 ave 64150 max 64150 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128300 ave 128300 max 128300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128300 Ave neighs/atom = 64.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.543070760163, Press = -0.514597686206697 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8437.9416 -8437.9416 -8508.1538 -8508.1538 271.72865 271.72865 23328.75 23328.75 2102.3195 2102.3195 81000 -8436.0614 -8436.0614 -8507.5313 -8507.5313 276.59598 276.59598 23345.707 23345.707 1166.1804 1166.1804 Loop time of 57.0471 on 1 procs for 1000 steps with 2000 atoms Performance: 1.515 ns/day, 15.846 hours/ns, 17.529 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.838 | 56.838 | 56.838 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044836 | 0.044836 | 0.044836 | 0.0 | 0.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15312 | 0.15312 | 0.15312 | 0.0 | 0.27 Other | | 0.01117 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64144 ave 64144 max 64144 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128288 ave 128288 max 128288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128288 Ave neighs/atom = 64.144 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.532084148479, Press = -0.0901876421277788 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8436.0614 -8436.0614 -8507.5313 -8507.5313 276.59598 276.59598 23345.707 23345.707 1166.1804 1166.1804 82000 -8438.2655 -8438.2655 -8506.7345 -8506.7345 264.98186 264.98186 23354.726 23354.726 435.37868 435.37868 Loop time of 56.9528 on 1 procs for 1000 steps with 2000 atoms Performance: 1.517 ns/day, 15.820 hours/ns, 17.558 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.744 | 56.744 | 56.744 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065691 | 0.065691 | 0.065691 | 0.0 | 0.12 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.13096 | 0.13096 | 0.13096 | 0.0 | 0.23 Other | | 0.01169 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64113 ave 64113 max 64113 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128226 ave 128226 max 128226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128226 Ave neighs/atom = 64.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.494463887165, Press = -0.205304912064574 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8438.2655 -8438.2655 -8506.7345 -8506.7345 264.98186 264.98186 23354.726 23354.726 435.37868 435.37868 83000 -8438.2468 -8438.2468 -8505.1648 -8505.1648 258.97947 258.97947 23363.147 23363.147 68.146755 68.146755 Loop time of 56.4409 on 1 procs for 1000 steps with 2000 atoms Performance: 1.531 ns/day, 15.678 hours/ns, 17.718 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.17 | 56.17 | 56.17 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045005 | 0.045005 | 0.045005 | 0.0 | 0.08 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21427 | 0.21427 | 0.21427 | 0.0 | 0.38 Other | | 0.01134 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64112 ave 64112 max 64112 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128224 ave 128224 max 128224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128224 Ave neighs/atom = 64.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.487533020031, Press = -0.243245107649952 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8438.2468 -8438.2468 -8505.1648 -8505.1648 258.97947 258.97947 23363.147 23363.147 68.146755 68.146755 84000 -8436.021 -8436.021 -8506.2055 -8506.2055 271.62149 271.62149 23376.656 23376.656 -972.06986 -972.06986 Loop time of 51.7436 on 1 procs for 1000 steps with 2000 atoms Performance: 1.670 ns/day, 14.373 hours/ns, 19.326 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.517 | 51.517 | 51.517 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024871 | 0.024871 | 0.024871 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17077 | 0.17077 | 0.17077 | 0.0 | 0.33 Other | | 0.03141 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64143 ave 64143 max 64143 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128286 ave 128286 max 128286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128286 Ave neighs/atom = 64.143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.443180203272, Press = -0.232677493203968 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8436.021 -8436.021 -8506.2055 -8506.2055 271.62149 271.62149 23376.656 23376.656 -972.06986 -972.06986 85000 -8437.869 -8437.869 -8506.1433 -8506.1433 264.22875 264.22875 23369.498 23369.498 -559.3539 -559.3539 Loop time of 50.3713 on 1 procs for 1000 steps with 2000 atoms Performance: 1.715 ns/day, 13.992 hours/ns, 19.853 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.147 | 50.147 | 50.147 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044748 | 0.044748 | 0.044748 | 0.0 | 0.09 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14846 | 0.14846 | 0.14846 | 0.0 | 0.29 Other | | 0.03147 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64140 ave 64140 max 64140 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128280 ave 128280 max 128280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128280 Ave neighs/atom = 64.14 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.421942969801, Press = -0.904358298170496 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8437.869 -8437.869 -8506.1433 -8506.1433 264.22875 264.22875 23369.498 23369.498 -559.3539 -559.3539 86000 -8439.1736 -8439.1736 -8507.8166 -8507.8166 265.65517 265.65517 23332.665 23332.665 1784.4141 1784.4141 Loop time of 45.8889 on 1 procs for 1000 steps with 2000 atoms Performance: 1.883 ns/day, 12.747 hours/ns, 21.792 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.644 | 45.644 | 45.644 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064673 | 0.064673 | 0.064673 | 0.0 | 0.14 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14885 | 0.14885 | 0.14885 | 0.0 | 0.32 Other | | 0.03129 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64110 ave 64110 max 64110 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128220 ave 128220 max 128220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128220 Ave neighs/atom = 64.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.422173985101, Press = -0.881857407629979 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8439.1736 -8439.1736 -8507.8166 -8507.8166 265.65517 265.65517 23332.665 23332.665 1784.4141 1784.4141 87000 -8435.8117 -8435.8117 -8506.2355 -8506.2355 272.54732 272.54732 23326.484 23326.484 2515.6985 2515.6985 Loop time of 46.5617 on 1 procs for 1000 steps with 2000 atoms Performance: 1.856 ns/day, 12.934 hours/ns, 21.477 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.357 | 46.357 | 46.357 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054724 | 0.054724 | 0.054724 | 0.0 | 0.12 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13887 | 0.13887 | 0.13887 | 0.0 | 0.30 Other | | 0.01125 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64126 ave 64126 max 64126 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128252 ave 128252 max 128252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128252 Ave neighs/atom = 64.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.391095731324, Press = 0.050364097530699 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8435.8117 -8435.8117 -8506.2355 -8506.2355 272.54732 272.54732 23326.484 23326.484 2515.6985 2515.6985 88000 -8439.9806 -8439.9806 -8509.8874 -8509.8874 270.5463 270.5463 23355.628 23355.628 -26.43533 -26.43533 Loop time of 40.5122 on 1 procs for 1000 steps with 2000 atoms Performance: 2.133 ns/day, 11.253 hours/ns, 24.684 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.345 | 40.345 | 40.345 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024493 | 0.024493 | 0.024493 | 0.0 | 0.06 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.131 | 0.131 | 0.131 | 0.0 | 0.32 Other | | 0.0113 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64151 ave 64151 max 64151 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128302 ave 128302 max 128302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128302 Ave neighs/atom = 64.151 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.369502322095, Press = 0.31849465899288 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8439.9806 -8439.9806 -8509.8874 -8509.8874 270.5463 270.5463 23355.628 23355.628 -26.43533 -26.43533 89000 -8436.7401 -8436.7401 -8505.6768 -8505.6768 266.79203 266.79203 23376.231 23376.231 -956.44832 -956.44832 Loop time of 44.4031 on 1 procs for 1000 steps with 2000 atoms Performance: 1.946 ns/day, 12.334 hours/ns, 22.521 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.238 | 44.238 | 44.238 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024691 | 0.024691 | 0.024691 | 0.0 | 0.06 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1289 | 0.1289 | 0.1289 | 0.0 | 0.29 Other | | 0.01126 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64091 ave 64091 max 64091 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128182 ave 128182 max 128182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128182 Ave neighs/atom = 64.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.360299503707, Press = -0.24412561986717 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8436.7401 -8436.7401 -8505.6768 -8505.6768 266.79203 266.79203 23376.231 23376.231 -956.44832 -956.44832 90000 -8433.6795 -8433.6795 -8503.7392 -8503.7392 271.13797 271.13797 23374.7 23374.7 -556.35799 -556.35799 Loop time of 43.3671 on 1 procs for 1000 steps with 2000 atoms Performance: 1.992 ns/day, 12.046 hours/ns, 23.059 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.162 | 43.162 | 43.162 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024897 | 0.024897 | 0.024897 | 0.0 | 0.06 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1693 | 0.1693 | 0.1693 | 0.0 | 0.39 Other | | 0.01125 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64108 ave 64108 max 64108 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128216 ave 128216 max 128216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128216 Ave neighs/atom = 64.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.353472968234, Press = -0.527308835003758 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8433.6795 -8433.6795 -8503.7392 -8503.7392 271.13797 271.13797 23374.7 23374.7 -556.35799 -556.35799 91000 -8437.8644 -8437.8644 -8506.7424 -8506.7424 266.56492 266.56492 23356.022 23356.022 389.3029 389.3029 Loop time of 41.6144 on 1 procs for 1000 steps with 2000 atoms Performance: 2.076 ns/day, 11.560 hours/ns, 24.030 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.328 | 41.328 | 41.328 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044777 | 0.044777 | 0.044777 | 0.0 | 0.11 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21013 | 0.21013 | 0.21013 | 0.0 | 0.50 Other | | 0.03137 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64120 ave 64120 max 64120 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128240 ave 128240 max 128240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128240 Ave neighs/atom = 64.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.36783977625, Press = -0.573637194116636 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8437.8644 -8437.8644 -8506.7424 -8506.7424 266.56492 266.56492 23356.022 23356.022 389.3029 389.3029 92000 -8434.0589 -8434.0589 -8506.0701 -8506.0701 278.69082 278.69082 23353.827 23353.827 861.79598 861.79598 Loop time of 44.5093 on 1 procs for 1000 steps with 2000 atoms Performance: 1.941 ns/day, 12.364 hours/ns, 22.467 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.231 | 44.231 | 44.231 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064837 | 0.064837 | 0.064837 | 0.0 | 0.15 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20178 | 0.20178 | 0.20178 | 0.0 | 0.45 Other | | 0.01141 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64088 ave 64088 max 64088 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128176 ave 128176 max 128176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128176 Ave neighs/atom = 64.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.383831854346, Press = -0.364090744759341 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8434.0589 -8434.0589 -8506.0701 -8506.0701 278.69082 278.69082 23353.827 23353.827 861.79598 861.79598 93000 -8438.44 -8438.44 -8509.0177 -8509.0177 273.14326 273.14326 23330.66 23330.66 1842.9741 1842.9741 Loop time of 40.6573 on 1 procs for 1000 steps with 2000 atoms Performance: 2.125 ns/day, 11.294 hours/ns, 24.596 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.425 | 40.425 | 40.425 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050332 | 0.050332 | 0.050332 | 0.0 | 0.12 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17053 | 0.17053 | 0.17053 | 0.0 | 0.42 Other | | 0.01149 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64111 ave 64111 max 64111 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128222 ave 128222 max 128222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128222 Ave neighs/atom = 64.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.389912057674, Press = 0.044770106793374 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8438.44 -8438.44 -8509.0177 -8509.0177 273.14326 273.14326 23330.66 23330.66 1842.9741 1842.9741 94000 -8435.5678 -8435.5678 -8506.3779 -8506.3779 274.04243 274.04243 23364.17 23364.17 -84.648732 -84.648732 Loop time of 39.8447 on 1 procs for 1000 steps with 2000 atoms Performance: 2.168 ns/day, 11.068 hours/ns, 25.097 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.639 | 39.639 | 39.639 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025074 | 0.025074 | 0.025074 | 0.0 | 0.06 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.16968 | 0.16968 | 0.16968 | 0.0 | 0.43 Other | | 0.01126 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64095 ave 64095 max 64095 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128190 ave 128190 max 128190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128190 Ave neighs/atom = 64.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.380072798359, Press = 0.511269439990862 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8435.5678 -8435.5678 -8506.3779 -8506.3779 274.04243 274.04243 23364.17 23364.17 -84.648732 -84.648732 95000 -8438.7416 -8438.7416 -8507.2735 -8507.2735 265.2256 265.2256 23388.865 23388.865 -2019.7678 -2019.7678 Loop time of 40.7875 on 1 procs for 1000 steps with 2000 atoms Performance: 2.118 ns/day, 11.330 hours/ns, 24.517 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.642 | 40.642 | 40.642 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024556 | 0.024556 | 0.024556 | 0.0 | 0.06 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10966 | 0.10966 | 0.10966 | 0.0 | 0.27 Other | | 0.01136 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64111 ave 64111 max 64111 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128222 ave 128222 max 128222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128222 Ave neighs/atom = 64.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.366065195569, Press = -0.0479204115077716 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8438.7416 -8438.7416 -8507.2735 -8507.2735 265.2256 265.2256 23388.865 23388.865 -2019.7678 -2019.7678 96000 -8434.152 -8434.152 -8506.8517 -8506.8517 281.35537 281.35537 23383.874 23383.874 -1374.6414 -1374.6414 Loop time of 43.2772 on 1 procs for 1000 steps with 2000 atoms Performance: 1.996 ns/day, 12.021 hours/ns, 23.107 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.112 | 43.112 | 43.112 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024731 | 0.024731 | 0.024731 | 0.0 | 0.06 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.089469 | 0.089469 | 0.089469 | 0.0 | 0.21 Other | | 0.05136 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64114 ave 64114 max 64114 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128228 ave 128228 max 128228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128228 Ave neighs/atom = 64.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.356842566652, Press = -0.602418991319922 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8434.152 -8434.152 -8506.8517 -8506.8517 281.35537 281.35537 23383.874 23383.874 -1374.6414 -1374.6414 97000 -8439.6725 -8439.6725 -8510.1908 -8510.1908 272.91324 272.91324 23348.247 23348.247 546.2554 546.2554 Loop time of 37.6338 on 1 procs for 1000 steps with 2000 atoms Performance: 2.296 ns/day, 10.454 hours/ns, 26.572 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.429 | 37.429 | 37.429 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044687 | 0.044687 | 0.044687 | 0.0 | 0.12 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14917 | 0.14917 | 0.14917 | 0.0 | 0.40 Other | | 0.01142 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64097 ave 64097 max 64097 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128194 ave 128194 max 128194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128194 Ave neighs/atom = 64.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.341548852477, Press = -0.506369677478917 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8439.6725 -8439.6725 -8510.1908 -8510.1908 272.91324 272.91324 23348.247 23348.247 546.2554 546.2554 98000 -8435.598 -8435.598 -8506.2178 -8506.2178 273.30588 273.30588 23358.28 23358.28 392.5293 392.5293 Loop time of 36.1611 on 1 procs for 1000 steps with 2000 atoms Performance: 2.389 ns/day, 10.045 hours/ns, 27.654 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.036 | 36.036 | 36.036 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024652 | 0.024652 | 0.024652 | 0.0 | 0.07 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.08879 | 0.08879 | 0.08879 | 0.0 | 0.25 Other | | 0.01114 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64109 ave 64109 max 64109 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128218 ave 128218 max 128218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128218 Ave neighs/atom = 64.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.313526999796, Press = -0.318782000786851 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8435.598 -8435.598 -8506.2178 -8506.2178 273.30588 273.30588 23358.28 23358.28 392.5293 392.5293 99000 -8438.5307 -8438.5307 -8506.3423 -8506.3423 262.438 262.438 23359.082 23359.082 185.88456 185.88456 Loop time of 37.3214 on 1 procs for 1000 steps with 2000 atoms Performance: 2.315 ns/day, 10.367 hours/ns, 26.794 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.176 | 37.176 | 37.176 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02457 | 0.02457 | 0.02457 | 0.0 | 0.07 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1093 | 0.1093 | 0.1093 | 0.0 | 0.29 Other | | 0.01127 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64127 ave 64127 max 64127 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128254 ave 128254 max 128254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128254 Ave neighs/atom = 64.127 Neighbor list builds = 0 Dangerous builds = 0 23362.3088756573 LAMMPS calculation completed