LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8510002 2.8510002 2.8510002 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.510002 28.510002 28.510002) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000 seconds Initial system volume: 23173.504770342 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 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8514.5876 -8514.5876 -8579.9993 -8579.9993 253.15 253.15 23173.505 23173.505 3014.9828 3014.9828 1000 -8447.2132 -8447.2132 -8510.1471 -8510.1471 243.56076 243.56076 23383.307 23383.307 -2438.0871 -2438.0871 Loop time of 41.252 on 1 procs for 1000 steps with 2000 atoms Performance: 2.094 ns/day, 11.459 hours/ns, 24.241 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.095 | 41.095 | 41.095 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065416 | 0.065416 | 0.065416 | 0.0 | 0.16 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.081231 | 0.081231 | 0.081231 | 0.0 | 0.20 Other | | 0.01039 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8447.2132 -8447.2132 -8510.1471 -8510.1471 243.56076 243.56076 23383.307 23383.307 -2438.0871 -2438.0871 2000 -8446.3264 -8446.3264 -8510.3472 -8510.3472 247.76709 247.76709 23349.482 23349.482 8.4062393 8.4062393 Loop time of 42.1617 on 1 procs for 1000 steps with 2000 atoms Performance: 2.049 ns/day, 11.712 hours/ns, 23.718 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.992 | 41.992 | 41.992 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05553 | 0.05553 | 0.05553 | 0.0 | 0.13 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.10332 | 0.10332 | 0.10332 | 0.0 | 0.25 Other | | 0.01039 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128444.0 ave 128444 max 128444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128444 Ave neighs/atom = 64.222000 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) = 3.755 | 3.755 | 3.755 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 1591.3564 1591.3564 3000 -8404.8274 -8404.8274 -8491.7737 -8491.7737 336.4914 336.4914 23411.793 23411.793 -405.02792 -405.02792 Loop time of 43.2041 on 1 procs for 1000 steps with 2000 atoms Performance: 2.000 ns/day, 12.001 hours/ns, 23.146 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.06 | 43.06 | 43.06 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025179 | 0.025179 | 0.025179 | 0.0 | 0.06 Output | 3.93e-05 | 3.93e-05 | 3.93e-05 | 0.0 | 0.00 Modify | 0.088363 | 0.088363 | 0.088363 | 0.0 | 0.20 Other | | 0.03062 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4113.00 ave 4113 max 4113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128480.0 ave 128480 max 128480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128480 Ave neighs/atom = 64.240000 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) = 3.755 | 3.755 | 3.755 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 -405.02792 -405.02792 4000 -8403.0026 -8403.0026 -8489.3718 -8489.3718 334.25761 334.25761 23421.335 23421.335 -661.63279 -661.63279 Loop time of 41.5868 on 1 procs for 1000 steps with 2000 atoms Performance: 2.078 ns/day, 11.552 hours/ns, 24.046 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.43 | 41.43 | 41.43 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024945 | 0.024945 | 0.024945 | 0.0 | 0.06 Output | 3.92e-05 | 3.92e-05 | 3.92e-05 | 0.0 | 0.00 Modify | 0.10143 | 0.10143 | 0.10143 | 0.0 | 0.24 Other | | 0.03039 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128340.0 ave 128340 max 128340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128340 Ave neighs/atom = 64.170000 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) = 3.755 | 3.755 | 3.755 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 242.63237 23365.706 23365.706 -943.32286 -943.32286 5000 -8448.1648 -8448.1648 -8516.0272 -8516.0272 262.63458 262.63458 23331.545 23331.545 779.04601 779.04601 Loop time of 42.6777 on 1 procs for 1000 steps with 2000 atoms Performance: 2.024 ns/day, 11.855 hours/ns, 23.431 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.534 | 42.534 | 42.534 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026051 | 0.026051 | 0.026051 | 0.0 | 0.06 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.10688 | 0.10688 | 0.10688 | 0.0 | 0.25 Other | | 0.01037 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128214.0 ave 128214 max 128214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128214 Ave neighs/atom = 64.107000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 249.841198005013, Press = -423.080651344441 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8448.1648 -8448.1648 -8516.0272 -8516.0272 262.63458 262.63458 23331.545 23331.545 779.04601 779.04601 6000 -8446.3888 -8446.3888 -8510.7937 -8510.7937 249.25382 249.25382 23343.394 23343.394 649.4181 649.4181 Loop time of 40.7623 on 1 procs for 1000 steps with 2000 atoms Performance: 2.120 ns/day, 11.323 hours/ns, 24.532 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.642 | 40.642 | 40.642 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025181 | 0.025181 | 0.025181 | 0.0 | 0.06 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.08459 | 0.08459 | 0.08459 | 0.0 | 0.21 Other | | 0.01029 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128138.0 ave 128138 max 128138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128138 Ave neighs/atom = 64.069000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.543117046985, Press = 26.6106254692941 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8446.3888 -8446.3888 -8510.7937 -8510.7937 249.25382 249.25382 23343.394 23343.394 649.4181 649.4181 7000 -8447.7268 -8447.7268 -8514.9729 -8514.9729 260.24925 260.24925 23388.381 23388.381 -3113.7836 -3113.7836 Loop time of 43.4022 on 1 procs for 1000 steps with 2000 atoms Performance: 1.991 ns/day, 12.056 hours/ns, 23.040 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.211 | 43.211 | 43.211 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065059 | 0.065059 | 0.065059 | 0.0 | 0.15 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.11566 | 0.11566 | 0.11566 | 0.0 | 0.27 Other | | 0.0104 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128208.0 ave 128208 max 128208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128208 Ave neighs/atom = 64.104000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.804359850336, Press = -48.7385087433769 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8447.7268 -8447.7268 -8514.9729 -8514.9729 260.24925 260.24925 23388.381 23388.381 -3113.7836 -3113.7836 8000 -8447.9896 -8447.9896 -8512.2903 -8512.2903 248.8502 248.8502 23312.291 23312.291 2487.7611 2487.7611 Loop time of 40.4245 on 1 procs for 1000 steps with 2000 atoms Performance: 2.137 ns/day, 11.229 hours/ns, 24.737 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.271 | 40.271 | 40.271 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026009 | 0.026009 | 0.026009 | 0.0 | 0.06 Output | 2.25e-05 | 2.25e-05 | 2.25e-05 | 0.0 | 0.00 Modify | 0.097056 | 0.097056 | 0.097056 | 0.0 | 0.24 Other | | 0.03034 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128118.0 ave 128118 max 128118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128118 Ave neighs/atom = 64.059000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.8985493768, Press = 2.56818676347741 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8447.9896 -8447.9896 -8512.2903 -8512.2903 248.8502 248.8502 23312.291 23312.291 2487.7611 2487.7611 9000 -8447.102 -8447.102 -8510.2425 -8510.2425 244.36043 244.36043 23366.903 23366.903 -1204.4998 -1204.4998 Loop time of 44.1814 on 1 procs for 1000 steps with 2000 atoms Performance: 1.956 ns/day, 12.273 hours/ns, 22.634 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.98 | 43.98 | 43.98 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025044 | 0.025044 | 0.025044 | 0.0 | 0.06 Output | 2.11e-05 | 2.11e-05 | 2.11e-05 | 0.0 | 0.00 Modify | 0.16603 | 0.16603 | 0.16603 | 0.0 | 0.38 Other | | 0.01024 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128154.0 ave 128154 max 128154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128154 Ave neighs/atom = 64.077000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.935756760477, Press = -3.67984074741673 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8447.102 -8447.102 -8510.2425 -8510.2425 244.36043 244.36043 23366.903 23366.903 -1204.4998 -1204.4998 10000 -8443.5327 -8443.5327 -8508.9612 -8508.9612 253.21491 253.21491 23340.537 23340.537 991.73793 991.73793 Loop time of 40.0111 on 1 procs for 1000 steps with 2000 atoms Performance: 2.159 ns/day, 11.114 hours/ns, 24.993 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.83 | 39.83 | 39.83 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045316 | 0.045316 | 0.045316 | 0.0 | 0.11 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.12552 | 0.12552 | 0.12552 | 0.0 | 0.31 Other | | 0.01036 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128194.0 ave 128194 max 128194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128194 Ave neighs/atom = 64.097000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.744343568445, Press = -7.95410403661839 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8443.5327 -8443.5327 -8508.9612 -8508.9612 253.21491 253.21491 23340.537 23340.537 991.73793 991.73793 11000 -8446.2205 -8446.2205 -8512.2868 -8512.2868 255.68334 255.68334 23359.819 23359.819 -885.83927 -885.83927 Loop time of 41.997 on 1 procs for 1000 steps with 2000 atoms Performance: 2.057 ns/day, 11.666 hours/ns, 23.811 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 | 41.85 | 41.85 | 41.85 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029527 | 0.029527 | 0.029527 | 0.0 | 0.07 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.10682 | 0.10682 | 0.10682 | 0.0 | 0.25 Other | | 0.01033 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128232.0 ave 128232 max 128232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128232 Ave neighs/atom = 64.116000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.909867099847, Press = 2.08599418642053 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.7.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8401.755 -8401.755 -8487.9112 -8487.9112 333.43312 333.43312 23419.447 23419.447 -484.01448 -484.01448 12000 -8405.9355 -8405.9355 -8490.3944 -8490.3944 326.86469 326.86469 23390.256 23390.256 1079.9318 1079.9318 Loop time of 43.0703 on 1 procs for 1000 steps with 2000 atoms Performance: 2.006 ns/day, 11.964 hours/ns, 23.218 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.89 | 42.89 | 42.89 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083318 | 0.083318 | 0.083318 | 0.0 | 0.19 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.085979 | 0.085979 | 0.085979 | 0.0 | 0.20 Other | | 0.01066 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128450.0 ave 128450 max 128450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128450 Ave neighs/atom = 64.225000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.216959672975, Press = -11.3496208450226 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8405.9355 -8405.9355 -8490.3944 -8490.3944 326.86469 326.86469 23390.256 23390.256 1079.9318 1079.9318 13000 -8402.0809 -8402.0809 -8490.0107 -8490.0107 340.29744 340.29744 23427.522 23427.522 -1189.5032 -1189.5032 Loop time of 42.5115 on 1 procs for 1000 steps with 2000 atoms Performance: 2.032 ns/day, 11.809 hours/ns, 23.523 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.346 | 42.346 | 42.346 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025424 | 0.025424 | 0.025424 | 0.0 | 0.06 Output | 2.22e-05 | 2.22e-05 | 2.22e-05 | 0.0 | 0.00 Modify | 0.10911 | 0.10911 | 0.10911 | 0.0 | 0.26 Other | | 0.03053 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128432.0 ave 128432 max 128432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128432 Ave neighs/atom = 64.216000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.578036511798, Press = -3.85789901513473 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8402.0809 -8402.0809 -8490.0107 -8490.0107 340.29744 340.29744 23427.522 23427.522 -1189.5032 -1189.5032 14000 -8404.1172 -8404.1172 -8490.4577 -8490.4577 334.14647 334.14647 23382.926 23382.926 1684.8462 1684.8462 Loop time of 41.2886 on 1 procs for 1000 steps with 2000 atoms Performance: 2.093 ns/day, 11.469 hours/ns, 24.220 timesteps/s 78.1% Cse with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.124 | 42.124 | 42.124 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044949 | 0.044949 | 0.044949 | 0.0 | 0.11 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.1457 | 0.1457 | 0.1457 | 0.0 | 0.34 Other | | 0.01049 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128172.0 ave 128172 max 128172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128172 Ave neighs/atom = 64.086000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.566607772739, Press = -4.45854130331673 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8450.5128 -8450.5128 -8514.3698 -8514.3698 247.13304 247.13304 23367.072 23367.072 -1698.7715 -1698.7715 15000 -8447.2092 -8447.2092 -8511.2431 -8511.2431 247.81779 247.81779 23326.811 23326.811 1519.1225 1519.1225 Loop time of 45.3709 on 1 procs for 1000 steps with 2000 atoms Performance: 1.904 ns/day, 12.603 hours/ns, 22.041 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.209 | 45.209 | 45.209 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025247 | 0.025247 | 0.025247 | 0.0 | 0.06 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.12662 | 0.12662 | 0.12662 | 0.0 | 0.28 Other | | 0.0103 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128142.0 ave 128142 max 128142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128142 Ave neighs/atom = 64.071000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.532840350193, Press = -2.11970448722393 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8447.2092 -8447.2092 -8511.2431 -8511.2431 247.81779 247.81779 23326.811 23326.811 1519.1225 1519.1225 16000 -8444.4606 -8444.4606 -8512.2484 -8512.2484 262.34566 262.34566 23358.739 23358.739 -667.83119 -667.83119 Loop time of 40.5851 on 1 procs for 1000 steps with 2000 atoms Performance: 2.129 ns/day, 11.274 hours/ns, 24.640 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.379 | 40.379 | 40.379 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024831 | 0.024831 | 0.024831 | 0.0 | 0.06 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.17115 | 0.17115 | 0.17115 | 0.0 | 0.42 Other | | 0.01037 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128388.0 ave 128388 max 128388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128388 Ave neighs/atom = 64.194000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.870134509009, Press = 2.73769968763128 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8401.7733 -8401.7733 -8488.1417 -8488.1417 334.25461 334.25461 23377.576 23377.576 2392.8287 2392.8287 17000 -8405.3861 -8405.3861 -8492.6272 -8492.6272 337.63199 337.63199 23426.353 23426.353 -1543.0041 -1543.0041 Loop time of 42.9975 on 1 procs for 1000 steps with 2000 atoms Performance: 2.009 ns/day, 11.944 hours/ns, 23.257 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.836 | 42.836 | 42.836 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025189 | 0.025189 | 0.025189 | 0.0 | 0.06 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.1254 | 0.1254 | 0.1254 | 0.0 | 0.29 Other | | 0.01045 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128456.0 ave 128456 max 128456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128456 Ave neighs/atom = 64.228000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.001886169163, Press = -12.0014882323904 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8405.3861 -8405.3861 -8492.6272 -8492.6272 337.63199 337.63199 23426.353 23426.353 -1543.0041 -1543.0041 18000 -8401.9316 -8401.9316 -8492.4224 -8492.4224 350.20882 350.20882 23415.125 23415.125 -641.74044 -641.74044 Loop time of 40.6925 on 1 procs for 1000 steps with 2000 atoms Performance: 2.123 ns/day, 11.303 hours/ns, 24.575 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.544 | 40.544 | 40.544 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025262 | 0.025262 | 0.025262 | 0.0 | 0.06 Output | 2.17e-05 | 2.17e-05 | 2.17e-05 | 0.0 | 0.00 Modify | 0.11132 | 0.11132 | 0.11132 | 0.0 | 0.27 Other | | 0.01182 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128364.0 ave 128364 max 128364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128364 Ave neighs/atom = 64.182000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = emp = 292.841841500636, Press = -0.25786721888133 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8428.3976 -8428.3976 -8503.8566 -8503.8566 292.03426 292.03426 23358.354 23358.354 931.42416 931.42416 19000 -8423.575 -8423.575 -8500.6637 -8500.6637 298.34129 298.34129 23335.987 23335.987 3050.8711 3050.8711 Loop time of 40.2851 on 1 procs for 1000 steps with 2000 atoms Performance: 2.145 ns/day, 11.190 hours/ns, 24.823 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.125 | 40.125 | 40.125 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033693 | 0.033693 | 0.033693 | 0.0 | 0.08 Output | 2.59e-05 | 2.59e-05 | 2.59e-05 | 0.0 | 0.00 Modify | 0.11604 | 0.11604 | 0.11604 | 0.0 | 0.29 Other | | 0.01043 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128354.0 ave 128354 max 128354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128354 Ave neighs/atom = 64.177000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.800126022206, Press = 2.04051970834613 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8423.575 -8423.575 -8500.6637 -8500.6637 298.34129 298.34129 23335.987 23335.987 3050.8711 3050.8711 20000 -8424.7847 -8424.7847 -8500.9455 -8500.9455 294.75013 294.75013 23334.046 23334.046 3157.3031 3157.3031 Loop time of 39.8319 on 1 procs for 1000 steps with 2000 atoms Performance: 2.169 ns/day, 11.064 hours/ns, 25.105 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.612 | 39.612 | 39.612 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027002 | 0.027002 | 0.027002 | 0.0 | 0.07 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.18245 | 0.18245 | 0.18245 | 0.0 | 0.46 Other | | 0.01054 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128348.0 ave 128348 max 128348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128348 Ave neighs/atom = 64.174000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.845165888175, Press = -0.290817594352605 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8424.7847 -8424.7847 -8500.9455 -8500.9455 294.75013 294.75013 23334.046 23334.046 3157.3031 3157.3031 21000 -8422.9342 -8422.9342 -8499.1961 -8499.1961 295.14128 295.14128 23360.87 23360.87 1508.645 1508.645 Loop time of 43.2719 on 1 procs for 1000 steps with 2000 atoms Performance: 1.997 ns/day, 12.020 hours/ns, 23.110 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.105 | 43.105 | 43.105 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025663 | 0.025663 | 0.025663 | 0.0 | 0.06 Output | 4.05e-05 | 4.05e-05 | 4.05e-05 | 0.0 | 0.00 Modify | 0.13129 | 0.13129 | 0.13129 | 0.0 | 0.30 Other | | 0.01041 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128370.0 ave 128370 max 128370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128370 Ave neighs/atom = 64.185000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.945563062096, Press = -2.13175600451579 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8422.9342 -8422.9342 -8499.1961 -8499.1961 295.14128 295.14128 23360.87 23360.87 1508.645 1508.645 22000 -8424.9224 -8424.9224 -8501.108 -8501.108 294.84605 294.84605 23361.635 23361.635 1080.5501 1080.5501 Loop time of 45.5117 on 1 procs for 1000 steps with 2000 atoms Performance: 1.898 ns/day, 12.642 hours/ns, 21.972 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.366 | 45.366 | 45.366 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025611 | 0.025611 | 0.025611 | 0.0 | 0.06 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.10867 | 0.10867 | 0.10867 | 0.0 | 0.24 Other | | 0.01098 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128334.0 ave 128334 max 128334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128334 Ave neighs/atom = 64.167000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.91846796665, Press = -3.28527764214066 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8424.9224 -8424.9224 -8501.108 -8501.108 294.84605 294.84605 23361.635 23361.635 1080.5501 1080.5501 23000 -8426.1087 -8426.1087 -8502.2495 -8502.2495 294.67287 294.67287 23352.42 23352.42 1597.6791 1597.6791 Loop time of 41.2138 on 1 procs for 1000 steps with 2000 atoms Performance: 2.096 ns/day, 11.448 hours/ns, 24.264 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.052 | 41.052 | 41.052 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065644 | 0.065644 | 0.065644 | 0.0 | 0.16 Output | 2.25e-05 | 2.25e-05 | 2.25e-05 | 0.0 | 0.00 Modify | 0.085659 | 0.085659 | 0.085659 | 0.0 | 0.21 Other | | 0.01044 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128296.0 ave 128296 max 128296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128296 Ave neighs/atom = 64.148000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885912668412, Press = -4.28494873263166 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8426.1087 -8426.1087 -8502.2495 -8502.2495 294.67287 294.67287 23352.42 23352.42 1597.6791 1597.6791 24000 -8425.8895 -8425.8895 -8501.0322 -8501.0322 290.80996 290.80996 23349.575 23349.575 1923.9776 1923.9776 Loop time of 39.2363 on 1 procs for 1000 steps with 2000 atoms Performance: 2.202 ns/day, 10.899 hours/ns, 25.487 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.094 | 39.094 | 39.094 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045476 | 0.045476 | 0.045476 | 0.0 | 0.12 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.086281 | 0.086281 | 0.086281 | 0.0 | 0.22 Other | | 0.01067 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128316.0 ave 128316 max 128316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128316 Ave neighs/atom = 64.158000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.914983544168, Press = -4.95393106629312 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8425.8895 -8425.8895 -8501.0322 -8501.0322 290.80996 290.80996 23349.575 23349.575 1923.9776 1923.9776 25000 -8424.3621 -8424.3621 -8499.5095 -8499.5095 290.82806 290.82806 23351.646 23351.646 2106.8736 2106.8736 Loop time of 40.0988 on 1 procs for 1000 steps with 2000 atoms Performance: 2.155 ns/day, 11.139 hours/ns, 24.938 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.972 | 39.972 | 39.972 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025563 | 0.025563 | 0.025563 | 0.0 | 0.06 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.091383 | 0.091383 | 0.091383 | 0.0 | 0.23 Other | | 0.01029 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Full 128384.0 ave 128384 max 128384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128384 Ave neighs/atom = 64.192000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.680437365258, Press = -1.90972947008218 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8402.1481 -8402.1481 -8490.7356 -8490.7356 342.84262 342.84262 23402.073 23402.073 354.15324 354.15324 26000 -8407.3367 -8407.3367 -8491.4761 -8491.4761 325.62826 325.62826 23415.071 23415.071 -770.67977 -770.67977 Loop time of 41.5449 on 1 procs for 1000 steps with 2000 atoms Performance: 2.080 ns/day, 11.540 hours/ns, 24.070 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.403 | 41.403 | 41.403 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025312 | 0.025312 | 0.025312 | 0.0 | 0.06 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.10563 | 0.10563 | 0.10563 | 0.0 | 0.25 Other | | 0.01049 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128376.0 ave 128376 max 128376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128376 Ave neighs/atom = 64.188000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.605101998854, Press = -2.44273894452086 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8407.3367 -8407.3367 -8491.4761 -8491.4761 325.62826 325.62826 23415.071 23415.071 -770.67977 -770.67977 27000 -8406.1131 -8406.1131 -8490.8666 -8490.8666 328.00482 328.00482 23398.248 23398.248 644.0963 644.0963 Loop time of 43.0755 on 1 procs for 1000 steps with 2000 atoms Performance: 2.006 ns/day, 11.965 hours/ns, 23.215 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.834 | 42.834 | 42.834 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045164 | 0.045164 | 0.045164 | 0.0 | 0.10 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.18606 | 0.18606 | 0.18606 | 0.0 | 0.43 Other | | 0.01041 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128382.0 ave 128382 max 128382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128382 Ave neighs/atom = 64.191000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.485956277461, Press = -1.4079862916093 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8406.1131 -8406.1131 -8490.8666 -8490.8666 328.00482 328.00482 23398.248 23398.248 644.0963 644.0963 28000 -8405.2663 -8405.2663 -8490.0969 -8490.0969 328.30321 328.30321 23413.522 23413.522 -513.11723 -513.11723 Loop time of 41.8557 on 1 procs for 1000 steps with 2000 atoms Performance: 2.064 ns/day, 11.627 hours/ns, 23.892 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.626 | 41.626 | 41.626 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045251 | 0.045251 | 0.045251 | 0.0 | 0.11 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.17385 | 0.17385 | 0.17385 | 0.0 | 0.42 Other | | 0.01083 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128426.0 ave 128426 max 128426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128426 Ave neighs/atom = 64.213000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.447498118618, Press = -4.08301614684619 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8405.2663 -8405.2663 -8490.0969 -8490.0969 328.30321 328.30321 23413.522 23413.522 -513.11723 -513.11723 29000 -8404.2643 -8404.2643 -8491.5297 -8491.5297 337.72587 337.72587 23406.797 23406.797 -154.40407 -154.40407 Loop time of 41.0111 on 1 procs for 1000 steps with 2000 atoms Performance: 2.107 ns/day, 11.392 hours/ns, 24.384 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.829 | 40.829 | 40.829 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045289 | 0.045289 | 0.045289 | 0.0 | 0.11 Output | 2.65e-05 | 2.65e-05 | 2.65e-05 | 0.0 | 0.00 Modify | 0.12595 | 0.12595 | 0.12595 | 0.0 | 0.31 Other | | 0.01053 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128420.0 ave 128420 max 128420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128420 Ave neighs/atom = 64.210000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.380766063748, Press = 0.77579350232947 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8404.2643 -8404.2643 -8491.5297 -8491.5297 337.72587 337.72587 23406.797 23406.797 -154.40407 -154.40407 30000 -8406.7996 -8406.7996 -8492.2387 -8492.2387 330.65801 330.65801 23387.465 23387.465 1248.6641 1248.6641 Loop time of 42.6632 on 1 procs for 1000 steps with 2000 atoms Performance: 2.025 ns/day, 11.851 hours/ns, 23.439 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.456 | 42.456 | 42.456 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065618 | 0.065618 | 0.065618 | 0.0 | 0.15 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.12601 | 0.12601 | 0.12601 | 0.0 | 0.30 Other | | 0.01509 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128372.0 ave 128372 max 128372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128372 Ave neighs/atom = 64.186000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.353418699399, Press = -5.2951353410718 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8406.7996 -8406.7996 -8492.2387 -8492.2387 330.65801 330.65801 23387.465 23387.465 1248.6641 1248.6641 31000 -8405.6315 -8405.6315 -8490.3862 -8490.3862 328.00952 328.00952 23436.998 23436.998 -2058.5444 -2058.5444 Loop time of 43.4544 on 1 procs for 1000 steps with 2000 atoms Performance: 1.988 ns/day, 12.071 hours/ns, 23.013 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.313 | 43.313 | 43.313 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025099 | 0.025099 | 0.025099 | 0.0 | 0.06 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.10574 | 0.10574 | 0.10574 | 0.0 | 0.24 Other | | 0.0105 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128380.0 ave 128380 max 128380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128380 Ave neighs/atom = 64.190000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.171093100982, Press = -0.234557563498338 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8405.6315 -8405.6315 -8490.3862 -8490.3862 328.00952 328.00952 23436.998 23436.998 -2058.5444 -2058.5444 32000 -8406.0239 -8406.0239 -8492.1789 -8492.1789 333.4286 333.4286 23385.02 23385.02 1210.0017 1210.0017 Loop time of 40.578 on 1 procs for 1000 steps with 2000 atoms Performance: 2.129 ns/day, 11.272 hours/ns, 24.644 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.433 | 40.433 | 40.433 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025094 | 0.025094 | 0.025094 | 0.0 | 0.06 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.10963 | 0.10963 | 0.10963 | 0.0 | 0.27 Other | | 0.01044 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128390.0 ave 128390 max 128390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128390 Ave neighs/atom = 64.195000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.12884454162, Press = -1.76039416310672 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8406.0239 -8406.0239 -8492.1789 -8492.1789 333.4286 333.4286 23385.02 23385.02 1210.0017 1210.0017 33000 -8403.2536 -8403.2536 -8490.4286 -8490.4286 337.37647 337.37647 23421.632 23421.632 -883.36621 -883.36621 Loop time of 38.5007 on 1 procs for 1000 steps with 2000 atoms Performance: 2.244 ns/day, 10.695 hours/ns, 25.974 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.379 | 38.379 | 38.379 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025074 | 0.025074 | 0.025074 | 0.0 | 0.07 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.085627 | 0.085627 | 0.085627 | 0.0 | 0.22 Other | | 0.01053 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128420.0 ave 128420 max 128420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128420 Ave neighs/atom = 64.210000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.024844829729, Press = -2.4271554158458 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8403.2536 -8403.2536 -8490.4286 -8490.4286 337.37647 337.37647 23421.632 23421.632 -883.36621 -883.36621 34000 -8406.7335 -8406.7335 -8493.9976 -8493.9976 337.72099 337.72099 23403.679 23403.679 -109.2468 -109.2468 Loop time of 43.2188 on 1 procs for 1000 steps with 2000 atoms Performance: 1.999 ns/day, 12.005 hours/ns, 23.138 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.057 | 43.057 | 43.057 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045562 | 0.045562 | 0.045562 | 0.0 | 0.11 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.10562 | 0.10562 | 0.10562 | 0.0 | 0.24 Other | | 0.01038 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128402.0 ave 128402 max 128402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128402 Ave neighs/atom = 64.201000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.003421610757, Press = -1.47324203477544 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8406.7335 -8406.7335 -8493.9976 -8493.9976 337.72099 337.72099 23403.679 23403.679 -109.2468 -109.2468 35000 -8402.3044 -8402.3044 -8486.9993 -8486.9993 327.77804 327.77804 23400.544 23400.544 1030.7788 1030.7788 Loop time of 40.0289 on 1 procs for 1000 steps with 2000 atoms Performance: 2.158 ns/day, 11.119 hours/ns, 24.982 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.907 | 39.907 | 39.907 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025337 | 0.025337 | 0.025337 | 0.0 | 0.06 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.085698 | 0.085698 | 0.085698 | 0.0 | 0.21 Other | | 0.01063 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128430.0 ave 128430 max 128430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128430 Ave neighs/atom = 64.215000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.101408310119, Press = -2.11182077004181 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8402.3044 -8402.3044 -8486.9993 -8486.9993 327.77804 327.77804 23400.544 23400.544 1030.7788 1030.7788 36000 -8402.9887 -8402.9887 -8487.6855 -8487.6855 327.78537 327.78537 23440.658 23440.658 -1803.3358 -1803.3358 Loop time of 41.0461 on 1 procs for 1000 steps with 2000 atoms Performance: 2.105 ns/day, 11.402 hours/ns, 24.363 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.921 | 40.921 | 40.921 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025506 | 0.025506 | 0.025506 | 0.0 | 0.06 Output | 2.21e-05 | 2.21e-05 | 2.21e-05 | 0.0 | 0.00 Modify | 0.086455 | 0.086455 | 0.086455 | 0.0 | 0.21 Other | | 0.01324 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128450.0 ave 128450 max 128450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128450 Ave neighs/atom = 64.225000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.134156900874, Press = -1.96810030792607 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8402.9887 -8402.9887 -8487.6855 -8487.6855 327.78537 327.78537 23440.658 23440.658 -1803.3358 -1803.3358 37000 -8404.5408 -8404.5408 -8490.0902 -8490.0902 331.08506 331.08506 23379.089 23379.089 2024.1584 2024.1584 Loop time of 41.7119 on 1 procs for 1000 steps with 2000 atoms PerformPerformance: 2.127 ns/day, 11.281 hours/ns, 24.623 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.471 | 40.471 | 40.471 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02555 | 0.02555 | 0.02555 | 0.0 | 0.06 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.10551 | 0.10551 | 0.10551 | 0.0 | 0.26 Other | | 0.01035 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128272.0 ave 128272 max 128272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128272 Ave neighs/atom = 64.136000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.774813508505, Press = -0.167135420592924 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8426.0838 -8426.0838 -8501.8792 -8501.8792 293.33618 293.33618 23350.802 23350.802 1806.6608 1806.6608 38000 -8424.3292 -8424.3292 -8499.9803 -8499.9803 292.7776 292.7776 23329.935 23329.935 3536.6818 3536.6818 Loop time of 38.7421 on 1 procs for 1000 steps with 2000 atoms Performance: 2.230 ns/day, 10.762 hours/ns, 25.812 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.581 | 38.581 | 38.581 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025436 | 0.025436 | 0.025436 | 0.0 | 0.07 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.12565 | 0.12565 | 0.12565 | 0.0 | 0.32 Other | | 0.0104 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128288.0 ave 128288 max 128288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128288 Ave neighs/atom = 64.144000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.763452411657, Press = -0.124948650968581 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8424.3292 -8424.3292 -8499.9803 -8499.9803 292.7776 292.7776 23329.935 23329.935 3536.6818 3536.6818 39000 -8425.4655 -8425.4655 -8501.9724 -8501.9724 296.08954 296.08954 23335.209 23335.209 2943.4901 2943.4901 Loop time of 36.2187 on 1 procs for 1000 steps with 2000 atoms Performance: 2.386 ns/day, 10.061 hours/ns, 27.610 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.096 | 36.096 | 36.096 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025787 | 0.025787 | 0.025787 | 0.0 | 0.07 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.085867 | 0.085867 | 0.085867 | 0.0 | 0.24 Other | | 0.0105 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128392.0 ave 128392 max 128392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128392 Ave neighs/atom = 64.196000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.825309192511, Press = -1.20508366084111 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8425.4655 -8425.4655 -8501.9724 -8501.9724 296.08954 296.08954 23335.209 23335.209 2943.4901 2943.4901 40000 -8424.2714 -8424.2714 -8501.159 -8501.159 297.56278 297.56278 23363.4 23363.4 1138.1433 1138.1433 Loop time of 37.8977 on 1 procs for 1000 steps with 2000 atoms Performance: 2.280 ns/day, 10.527 hours/ns, 26.387 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.751 | 37.751 | 37.751 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025645 | 0.025645 | 0.025645 | 0.0 | 0.07 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.10996 | 0.10996 | 0.10996 | 0.0 | 0.29 Other | | 0.0107 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128346.0 ave 128346 max 128346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128346 Ave neighs/atom = 64.173000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88019170568, Press = -1.04073932123012 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8424.2714 -8424.2714 -8501.159 -8501.159 297.56278 297.56278 23363.4 23363.4 1138.1433 1138.1433 41000 -8425.3661 -8425.3661 -8502.5369 -8502.5369 298.65894 298.65894 23360.537 23360.537 1035.0612 1035.0612 Loop time of 39.0136 on 1 procs for 1000 steps with 2000 atoms Performance: 2.215 ns/day, 10.837 hours/ns, 25.632 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.867 | 38.867 | 38.867 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026069 | 0.026069 | 0.026069 | 0.0 | 0.07 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.10967 | 0.10967 | 0.10967 | 0.0 | 0.28 Other | | 0.0111 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128286.0 ave 128286 max 128286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128286 Ave neighs/atom = 64.143000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.887263119819, Press = -1.47782798257586 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8425.3661 -8425.3661 -8502.5369 -8502.5369 298.65894 298.65894 23360.537 23360.537 1035.0612 1035.0612 42000 -8424.3552 -8424.3552 -8501.1081 -8501.1081 297.0417 297.0417 23360.278 23360.278 1251.2269 1251.2269 Loop time of 36.104 on 1 procs for 1000 steps with 2000 atoms Performance: 2.393 ns/day, 10.029 hours/ns, 27.698 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.981 | 35.981 | 35.981 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025827 | 0.025827 | 0.025827 | 0.0 | 0.07 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.08662 | 0.08662 | 0.08662 | 0.0 | 0.24 Other | | 0.01089 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128280.0 ave 128280 max 128280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128280 Ave neighs/atom = 64.140000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.893815240338, Press = -1.73543409896882 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8424.3552 -8424.3552 -8501.1081 -8501.1081 297.0417 297.0417 23360.278 23360.278 1251.2269 1251.2269 43000 -8425.7811 -8425.7811 -8502.2964 -8502.2964 296.12232 296.12232 23349.085 23349.085 1879.8026 1879.8026 Loop time of 36.8133 on 1 procs for 1000 steps with 2000 atoms Performance: 2.347 ns/day, 10.226 hours/ns, 27.164 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.657 | 36.657 | 36.657 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038571 | 0.038571 | 0.038571 | 0.0 | 0.10 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.1068 | 0.1068 | 0.1068 | 0.0 | 0.29 Other | | 0.01058 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128318.0 ave 128318 max 128318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128318 Ave neighs/atom = 64.159000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.939271668838, Press = -2.76314913342494 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8425.7811 -8425.7811 -8502.2964 -8502.2964 296.12232 296.12232 23349.085 23349.085 1879.8026 1879.8026 44000 -8427.2842 -8427.2842 -8501.7963 -8501.7963 288.36963 288.36963 23353.451 23353.451 1580.5484 1580.5484 Loop time of 36.1546 on 1 procs for 1000 steps with 2000 atoms Performance: 2.390 ns/day, 10.043 hours/ns, 27.659 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.991 | 35.991 | 35.991 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025694 | 0.025694 | 0.025694 | 0.0 | 0.07 Output | 4.98e-05 | 4.98e-05 | 4.98e-05 | 0.0 | 0.00 Modify | 0.12777 | 0.12777 | 0.12777 | 0.0 | 0.35 Other | | 0.01051 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128318.0 ave 128318 max 128318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128318 Ave neighs/atom = 64.159000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.008664194682, Press = -3.42475874234095 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8427.2842 -8427.2842 -8501.7963 -8501.7963 288.36963 288.36963 23353.451 23353.451 1580.5484 1580.5484 45000 -8420.6293 -8420.6293 -8499.0605 -8499.0605 303.53673 303.53673 23386.544 23386.544 -84.790036 -84.790036 Loop time of 34.3086 on 1 procs for 1000 steps with 2000 atoms Performance: 2.518 ns/day, 9.530 hours/ns, 29.147 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.185 | 34.185 | 34.185 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025918 | 0.025918 | 0.025918 | 0.0 | 0.08 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.08756 | 0.08756 | 0.08756 | 0.0 | 0.26 Other | | 0.01052 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128268.0 ave 128268 max 128268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128268 Ave neighs/atom = 64.134000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.032832603388, Press = -2.86566409120499 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8420.6293 -8420.6293 -8499.0605 -8499.0605 303.53673 303.53673 23386.544 23386.544 -84.790036 -84.790036 46000 -8427.511 -8427.511 -8502.8903 -8502.8903 291.72583 291.72583 23388.313 23388.313 -1013.0668 -1013.0668 Loop time of 34.1737 on 1 procs for 1000 steps with 2000 atoms Performance: 2.528 ns/day, 9.493 hours/ns, 29.262 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.049 | 34.049 | 34.049 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027886 | 0.027886 | 0.027886 | 0.0 | 0.08 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.086574 | 0.086574 | 0.086574 | 0.0 | 0.25 Other | | 0.01057 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128270.0 ave 128270 max 128270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128270 Ave neighs/atom = 64.135000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.087560058193, Press = -2.49573925535036 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8427.511 -8427.511 -8502.8903 -8502.8903 291.72583 291.72583 23388.313 23388.313 -1013.0668 -1013.0668 47000 -8422.9414 -8422.9414 -8498.9781 -8498.9781 294.26968 294.26968 23402.163 23402.163 -1315.8494 -1315.8494 Loop time of 33.3742 on 1 procs for 1000 steps with 2000 atoms Performance: 2.589 ns/day, 9.271 hours/ns, 29.963 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.23 | 33.23 | 33.23 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027789 | 0.027789 | 0.027789 | 0.0 | 0.08 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.1064 | 0.1064 | 0.1064 | 0.0 | 0.32 Other | | 0.01048 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128206.0 ave 128206 max 128206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128206 Ave neighs/atom = 64.103000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.131344667243, Press = -1.84249902425278 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8422.9414 -8422.9414 -8498.9781 -8498.9781 294.26968 294.26968 23402.163 23402.163 -1315.8494 -1315.8494 48000 -8425.6799 -8425.6799 -8500.8858 -8500.8858 291.05488 291.05488 23395.64 23395.64 -1153.7275 -1153.7275 Loop time of 33.7471 on 1 procs for 1000 steps with 2000 atoms Performance: 2.560 ns/day, 9.374 hours/ns, 29.632 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.625 | 33.625 | 33.625 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025665 | 0.025665 | 0.025665 | 0.0 | 0.08 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.085515 | 0.085515 | 0.085515 | 0.0 | 0.25 Other | | 0.01052 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128256.0 ave 128256 max 128256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128256 Ave neighs/atom = 64.128000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.164606043637, Press = -1.56429713433801 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8425.6799 -8425.6799 -8500.8858 -8500.8858 291.05488 291.05488 23395.64 23395.64 -1153.7275 -1153.7275 49000 -8425.8773 -8425.8773 -8500.0125 -8500.0125 286.91069 286.91069 23383.217 23383.217 -316.98991 -316.98991 Loop time of 34.0732 on 1 procs for 1000 steps with 2000 atoms Performance: 2.536 ns/day, 9.465 hours/ns, 29.349 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.951 | 33.951 | 33.951 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025659 | 0.025659 | 0.025659 | 0.0 | 0.08 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.086054 | 0.086054 | 0.086054 | 0.0 | 0.25 Other | | 0.01046 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128296.0 ave 128296 max 128296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128296 Ave neighs/atom = 64.148000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.194966316857, Press = -1.06295037066495 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8425.8773 -8425.8773 -8500.0125 -8500.0125 286.91069 286.91069 23383.217 23383.217 -316.98991 -316.98991 50000 -8425.325 -8425.325 -8499.7626 -8499.7626 288.081 288.081 23383.087 23383.087 -211.99636 -211.99636 Loop time of 34.4839 on 1 procs for 1000 steps with 2000 atoms Performance: 2.506 ns/day, 9.579 hours/ns, 28.999 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.351 | 34.351 | 34.351 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025766 | 0.025766 | 0.025766 | 0.0 | 0.07 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.096566 | 0.096566 | 0.096566 | 0.0 | 0.28 Other | | 0.01054 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128302.0 ave 128302 max 128302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128302 Ave neighs/atom = 64.151000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.191444773994, Press = -0.837314249257314 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metamp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8436.9056 -8436.9056 -8507.2829 -8507.2829 272.36745 272.36745 23350.566 23350.566 688.14671 688.14671 51000 -8436.7891 -8436.7891 -8506.8742 -8506.8742 271.23655 271.23655 23342.367 23342.367 1392.422 1392.422 Loop time of 34.4908 on 1 procs for 1000 steps with 2000 atoms Performance: 2.505 ns/day, 9.581 hours/ns, 28.993 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.328 | 34.328 | 34.328 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045737 | 0.045737 | 0.045737 | 0.0 | 0.13 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.10651 | 0.10651 | 0.10651 | 0.0 | 0.31 Other | | 0.01071 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128260.0 ave 128260 max 128260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128260 Ave neighs/atom = 64.130000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.144349703693, Press = -0.492901655524489 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8436.7891 -8436.7891 -8506.8742 -8506.8742 271.23655 271.23655 23342.367 23342.367 1392.422 1392.422 52000 -8438.2704 -8438.2704 -8508.6178 -8508.6178 272.25188 272.25188 23333.937 23333.937 1691.8254 1691.8254 Loop time of 34.3765 on 1 procs for 1000 steps with 2000 atoms Performance: 2.513 ns/day, 9.549 hours/ns, 29.090 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.246 | 34.246 | 34.246 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02569 | 0.02569 | 0.02569 | 0.0 | 0.07 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.093944 | 0.093944 | 0.093944 | 0.0 | 0.27 Other | | 0.01067 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128274.0 ave 128274 max 128274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128274 Ave neighs/atom = 64.137000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.129305195571, Press = 1.02143954497241 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8438.2704 -8438.2704 -8508.6178 -8508.6178 272.25188 272.25188 23333.937 23333.937 1691.8254 1691.8254 53000 -8438.3075 -8438.3075 -8505.6514 -8505.6514 260.62789 260.62789 23377.195 23377.195 -979.17198 -979.17198 Loop time of 32.9527 on 1 procs for 1000 steps with 2000 atoms Performance: 2.622 ns/day, 9.154 hours/ns, 30.347 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown:ction | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.671 | 32.671 | 32.671 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02518 | 0.02518 | 0.02518 | 0.0 | 0.08 Output | 2.23e-05 | 2.23e-05 | 2.23e-05 | 0.0 | 0.00 Modify | 0.085861 | 0.085861 | 0.085861 | 0.0 | 0.26 Other | | 0.01049 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128198.0 ave 128198 max 128198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128198 Ave neighs/atom = 64.099000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.952192681617, Press = -0.572807021717684 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8447.7237 -8447.7237 -8514.9384 -8514.9384 260.12773 260.12773 23382.208 23382.208 -2835.1691 -2835.1691 54000 -8445.3054 -8445.3054 -8511.7859 -8511.7859 257.28628 257.28628 23309.135 23309.135 2727.4099 2727.4099 Loop time of 32.3211 on 1 procs for 1000 steps with 2000 atoms Performance: 2.673 ns/day, 8.978 hours/ns, 30.940 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.199 | 32.199 | 32.199 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025046 | 0.025046 | 0.025046 | 0.0 | 0.08 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.086406 | 0.086406 | 0.086406 | 0.0 | 0.27 Other | | 0.01039 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128156.0 ave 128156 max 128156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128156 Ave neighs/atom = 64.078000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.96176960066, Press = -1.43515768891373 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8445.3054 -8445.3054 -8511.7859 -8511.7859 257.28628 257.28628 23309.135 23309.135 2727.4099 2727.4099 55000 -8447.4938 -8447.4938 -8513.0478 -8513.0478 253.70067 253.70067 23356.236 23356.236 -841.76354 -841.76354 Loop time of 31.2173 on 1 procs for 1000 steps with 2000 atoms Performance: 2.768 ns/day, 8.671 hours/ns, 32.033 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.097 | 31.097 | 31.097 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024726 | 0.024726 | 0.024726 | 0.0 | 0.08 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.084955 | 0.084955 | 0.084955 | 0.0 | 0.27 Other | | 0.01038 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128212.0 ave 128212 max 128212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128212 Ave neighs/atom = 64.106000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.978729776367, Press = 0.716618812652562 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8447.4938 -8447.4938 -8513.0478 -8513.0478 253.70067 253.70067 23356.236 23356.236 -841.76354 -841.76354 56000 -8445.2746 -8445.2746 -8511.8279 -8511.8279 257.56811 257.56811 23350.606 23350.606 -189.60461 -189.60461 Loop time of 31.0222 on 1 procs for 1000 steps with 2000 atoms Performance: 2.785 ns/day, 8.617 hours/ns, 32.235 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.902 | 30.902 | 30.902 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024995 | 0.024995 | 0.024995 | 0.0 | 0.08 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.084922 | 0.084922 | 0.084922 | 0.0 | 0.27 Other | | 0.01033 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128196.0 ave 128196 max 128196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128196 Ave neighs/atom = 64.098000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.011034896576, Press = -0.784446081034723 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8445.2746 -8445.2746 -8511.8279 -8511.8279 257.56811 257.56811 23350.606 23350.606 -189.60461 -189.60461 57000 -8446.8609 -8446.8609 -8511.1632 -8511.1632 248.85657 248.85657 23337.379 23337.379 751.65484 751.65484 Loop time of 30.5804 on 1 procs for 1000 steps with 2000 atoms Performance: 2.825 ns/day, 8.495 hours/ns, 32.701 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.462 | 30.462 | 30.462 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024507 | 0.024507 | 0.024507 | 0.0 | 0.08 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.083704 | 0.083704 | 0.083704 | 0.0 | 0.27 Other | | 0.01022 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128210.0 ave 128210 max 128210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128210 Ave neighs/atom = 64.105000 Neighbor list builds = 0 Dangerous builds = 0 23346.9924337536 LAMMPS calculation completed