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 = 2.8509989 2.8509989 2.8509989 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.509989 28.509989 28.509989) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 23173.4740665253 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8479.0811 -8479.0811 -8559.9963 -8559.9963 313.15 313.15 23173.474 23173.474 3729.5672 3729.5672 1000 -8402.0205 -8402.0205 -8480.0038 -8480.0038 301.80338 301.80338 23451.95 23451.95 5902.2841 5902.2841 Loop time of 63.0512 on 1 procs for 1000 steps with 2000 atoms Performance: 1.370 ns/day, 17.514 hours/ns, 15.860 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 | 62.891 | 62.891 | 62.891 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046361 | 0.046361 | 0.046361 | 0.0 | 0.07 Output | 5.2e-05 | 5.2e-05 | 5.2e-05 | 0.0 | 0.00 Modify | 0.10339 | 0.10339 | 0.10339 | 0.0 | 0.16 Other | | 0.01067 | | | 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: 272000.0 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8402.0205 -8402.0205 -8480.0038 -8480.0038 301.80338 301.80338 23451.95 23451.95 5902.2841 5902.2841 2000 -8397.7599 -8397.7599 -8481.0419 -8481.0419 322.30993 322.30993 23520.717 23520.717 737.43455 737.43455 Loop time of 60.2709 on 1 procs for 1000 steps with 2000 atoms Performance: 1.434 ns/day, 16.742 hours/ns, 16.592 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.125 | 60.125 | 60.125 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026023 | 0.026023 | 0.026023 | 0.0 | 0.04 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.10948 | 0.10948 | 0.10948 | 0.0 | 0.18 Other | | 0.01073 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143.00 ave 4143 max 4143 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: 245448.0 ave 245448 max 245448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245448 Ave neighs/atom = 122.72400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8418.5209 -8418.5209 -8490.5265 -8490.5265 278.66891 278.66891 23497.762 23497.762 -686.70509 -686.70509 3000 -8423.3281 -8423.3281 -8493.5071 -8493.5071 271.60003 271.60003 23476.321 23476.321 276.15052 276.15052 Loop time of 61.5993 on 1 procs for 1000 steps with 2000 atoms Performance: 1.403 ns/day, 17.111 hours/ns, 16.234 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 | 61.409 | 61.409 | 61.409 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026203 | 0.026203 | 0.026203 | 0.0 | 0.04 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.15356 | 0.15356 | 0.15356 | 0.0 | 0.25 Other | | 0.0106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139.00 ave 4139 max 4139 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: 244718.0 ave 244718 max 244718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244718 Ave neighs/atom = 122.35900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8423.3281 -8423.3281 -8493.5071 -8493.5071 271.60003 271.60003 23476.321 23476.321 276.15052 276.15052 4000 -8418.7684 -8418.7684 -8491.1078 -8491.1078 279.96069 279.96069 23488.612 23488.612 -94.594305 -94.594305 Loop time of 57.5808 on 1 procs for 1000 steps with 2000 atoms Performance: 1.500 ns/day, 15.995 hours/ns, 17.367 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.436 | 57.436 | 57.436 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02907 | 0.02907 | 0.02907 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.10542 | 0.10542 | 0.10542 | 0.0 | 0.18 Other | | 0.01052 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138.00 ave 4138 max 4138 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: 245206.0 ave 245206 max 245206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245206 Ave neighs/atom = 122.60300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8418.7684 -8418.7684 -8491.1078 -8491.1078 279.96069 279.96069 23488.612 23488.612 -94.594305 -94.594305 5000 -8422.5224 -8422.5224 -8492.5466 -8492.5466 271.00086 271.00086 23467.577 23467.577 1008.5381 1008.5381 Loop time of 61.9827 on 1 procs for 1000 steps with 2000 atoms Performance: 1.394 ns/day, 17.217 hours/ns, 16.134 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.841 | 61.841 | 61.841 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027119 | 0.027119 | 0.027119 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.10421 | 0.10421 | 0.10421 | 0.0 | 0.17 Other | | 0.01062 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 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: 245060.0 ave 245060 max 245060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245060 Ave neighs/atom = 122.53000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 270.658291168036, Press = -11.6149566640992 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8422.5224 -8422.5224 -8492.5466 -8492.5466 271.00086 271.00086 23467.577 23467.577 1008.5381 1008.5381 6000 -8422.8934 -8422.8934 -8492.9026 -8492.9026 270.94303 270.94303 23502.338 23502.338 -1774.3395 -1774.3395 Loop time of 59.9654 on 1 procs for 1000 steps with 2000 atoms Performance: 1.441 ns/day, 16.657 hours/ns, 16.676 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 | 59.806 | 59.806 | 59.806 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026267 | 0.026267 | 0.026267 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.12236 | 0.12236 | 0.12236 | 0.0 | 0.20 Other | | 0.01067 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140.00 ave 4140 max 4140 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: 245496.0 ave 245496 max 245496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245496 Ave neighs/atom = 122.74800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.896157697532, Press = -44.8776271998179 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8422.8934 -8422.8934 -8492.9026 -8492.9026 270.94303 270.94303 23502.338 23502.338 -1774.3395 -1774.3395 7000 -8419.885 -8419.885 -8492.3462 -8492.3462 280.4324 280.4324 23465.51 23465.51 1391.272 1391.272 Loop time of 62.1121 on 1 procs for 1000 steps with 2000 atoms Performance: 1.391 ns/day, 17.253 hours/ns, 16.100 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 | 61.919 | 61.919 | 61.919 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027447 | 0.027447 | 0.027447 | 0.0 | 0.04 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.11527 | 0.11527 | 0.11527 | 0.0 | 0.19 Other | | 0.05058 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 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: 244734.0 ave 244734 max 244734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244734 Ave neighs/atom = 122.36700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.725317344815, Press = 19.1765096463621 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8419.885 -8419.885 -8492.3462 -8492.3462 280.4324 280.4324 23465.51 23465.51 1391.272 1391.272 8000 -8421.3118 -8421.3118 -8492.3355 -8492.3355 274.86896 274.86896 23528.645 23528.645 -3493.9997 -3493.9997 Loop time of 60.2927 on 1 procs for 1000 steps with 2000 atoms Performance: 1.433 ns/day, 16.748 hours/ns, 16.586 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.127 | 60.127 | 60.127 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046493 | 0.046493 | 0.046493 | 0.0 | 0.08 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.088254 | 0.088254 | 0.088254 | 0.0 | 0.15 Other | | 0.03071 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 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: 245482.0 ave 245482 max 245482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245482 Ave neighs/atom = 122.74100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.214058468014, Press = -10.2413231766728 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8421.3118 -8421.3118 -8492.3355 -8492.3355 274.86896 274.86896 23528.645 23528.645 -3493.9997 -3493.9997 9000 -8417.5811 -8417.5811 -8488.7539 -8488.7539 275.44594 275.44594 23447.054 23447.054 3751.1257 3751.1257 Loop time of 60.5137 on 1 procs for 1000 steps with 2000 atoms Performance: 1.428 ns/day, 16.809 hours/ns, 16.525 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.365 | 60.365 | 60.365 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027587 | 0.027587 | 0.027587 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.11029 | 0.11029 | 0.11029 | 0.0 | 0.18 Other | | 0.01099 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135.00 ave 4135 max 4135 n 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: 245640.0 ave 245640 max 245640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245640 Ave neighs/atom = 122.82000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.49033972262, Press = -9.06252321543981 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8430.0672 -8430.0672 -8495.5638 -8495.5638 253.47855 253.47855 23463.483 23463.483 377.75773 377.75773 10000 -8429.2276 -8429.2276 -8495.7839 -8495.7839 257.57947 257.57947 23470.382 23470.382 -234.68738 -234.68738 Loop time of 62.5659 on 1 procs for 1000 steps with 2000 atoms Performance: 1.381 ns/day, 17.379 hours/ns, 15.983 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.408 | 62.408 | 62.408 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026447 | 0.026447 | 0.026447 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.12044 | 0.12044 | 0.12044 | 0.0 | 0.19 Other | | 0.0111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 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: 245326.0 ave 245326 max 245326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245326 Ave neighs/atom = 122.66300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.808569254431, Press = -12.7610734217986 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8429.2276 -8429.2276 -8495.7839 -8495.7839 257.57947 257.57947 23470.382 23470.382 -234.68738 -234.68738 11000 -8432.0378 -8432.0378 -8497.0826 -8497.0826 251.73007 251.73007 23485.635 23485.635 -1917.8356 -1917.8356 Loop time of 52.3089 on 1 procs for 1000 steps with 2000 atoms Performance: 1.652 ns/day, 14.530 hours/ns, 19.117 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.176 | 52.176 | 52.176 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026483 | 0.026483 | 0.026483 | 0.0 | 0.05 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.09509 | 0.09509 | 0.09509 | 0.0 | 0.18 Other | | 0.0111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135.00 ave 4135 max 4135 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: 245228.0 ave 245228 max 245228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245228 Ave neighs/atom = 122.61400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.963450098815, Press = 3.14218999607025 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8432.0378 -8432.0378 -8497.0826 -8497.0826 251.73007 251.73007 23485.635 23485.635 -1917.8356 -1917.8356 12000 -8428.4439 -8428.4439 -8495.6826 -8495.6826 260.22056 260.22056 23418.316 23418.316 3664.0922 3664.0922 Loop time of 53.6857 on 1 procs for 1000 steps with 2000 atoms Performance: 1.609 ns/day, 14.913 hours/ns, 18.627 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.556 | 53.556 | 53.556 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026707 | 0.026707 | 0.026707 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.091698 | 0.091698 | 0.091698 | 0.0 | 0.17 Other | | 0.01116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137.00 ave 4137 max 4137 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: 244796.0 ave 244796 max 244796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244796 Ave neighs/atom = 122.39800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.118192449514, Press = -0.383478198643378 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8428.4439 -8428.4439 -8495.6826 -8495.6826 260.22056 260.22056 23418.316 23418.316 3664.0922 3664.0922 13000 -8430.6143 -8430.6143 -8496.5121 -8496.5121 255.03162 255.03162 23465.114 23465.114 -245.62192 -245.62192 Loop time of 53.0312 on 1 procs for 1000 steps with 2000 atoms Performance: 1.629 ns/day, 14.731 hours/ns, 18.857 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.881 | 52.881 | 52.881 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026423 | 0.026423 | 0.026423 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.11302 | 0.11302 | 0.11302 | 0.0 | 0.21 Other | | 0.01101 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135.00 ave 4135 max 4135 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: 246162.0 ave 246162 max 246162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246162 Ave neighs/atom = 123.08100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.96678717855, Press = -10.3584146923524 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8430.6143 -8430.6143 -8496.5121 -8496.5121 255.03162 255.03162 23465.114 23465.114 -245.62192 -245.62192 14000 -8435.0775 -8435.0775 -8497.5246 -8497.5246 241.67681 241.67681 23476.854 23476.854 -1467.7922 -1467.7922 Loop time of 52.0404 on 1 procs for 1000 steps with 2000 atoms Performance: 1.660 ns/day, 14.456 hours/ns, 19.216 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.913 | 51.913 | 51.913 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02638 | 0.02638 | 0.02638 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.09038 | 0.09038 | 0.09038 | 0.0 | 0.17 Other | | 0.01093 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 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: 245408.0 ave 245408 max 245408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245408 Ave neighs/atom = 122.70400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.879094449889, Press = -4.48648537184588 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8435.0775 -8435.0775 -8497.5246 -8497.5246 241.67681 241.67681 23476.854 23476.854 -1467.7922 -1467.7922 15000 -8429.6834 -8429.6834 -8497.3416 -8497.3416 261.84425 261.84425 23450.672 23450.672 733.46938 733.46938 Loop time of 52.1082 on 1 procs for 1000 steps with 2000 atoms Performance: 1.658 ns/day, 14.475 hours/ns, 19.191 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.981 | 51.981 | 51.981 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026276 | 0.026276 | 0.026276 | 0.0 | 0.05 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.089517 | 0.089517 | 0.089517 | 0.0 | 0.17 Other | | 0.01105 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140.00 ave 4140 max 4140 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: 245054.0 ave 245054 max 245054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245054 Ave neighs/atom = 122.52700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.718011823745, Press = 2.69858458639808 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8429.6834 -8429.6834 -8497.3416 -8497.3416 261.84425 261.84425 23450.672 23450.672 733.46938 733.46938 16000 -8432.0141 -8432.0141 -8496.2087 -8496.2087 248.44 248.44 23435.66 23435.66 2110.6449 2110.6449 Loop time of 53.2208 on 1 procs for 1000 steps with 2000 atoms Performance: 1.623 ns/day, 14.784 hours/ns, 18.790 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 | 53.06 | 53.06 | 53.06 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026762 | 0.026762 | 0.026762 | 0.0 | 0.05 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.12282 | 0.12282 | 0.12282 | 0.0 | 0.23 Other | | 0.01105 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 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: 245598.0 ave 245598 max 245598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245598 Ave neighs/atom = 122.79900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.64436876157, Press = -5.47867078806637 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8432.0141 -8432.0141 -8496.2087 -8496.2087 248.44 248.44 23435.66 23435.66 2110.6449 2110.6449 17000 -8434.219 -8434.219 -8499.3607 -8499.3607 252.1051 252.1051 23479.491 23479.491 -2084.7666 -2084.7666 Loop time of 54.3333 on 1 procs for 1000 steps with 2000 atoms Performance: 1.590 ns/day, 15.093 hours/ns, 18.405 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.187 | 54.187 | 54.187 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026049 | 0.026049 | 0.026049 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.1093 | 0.1093 | 0.1093 | 0.0 | 0.20 Other | | 0.01085 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142.00 ave 4142 max 4142 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: 245888.0 ave 245888 max 245888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245888 Ave neighs/atom = 122.94400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.706304593809, Press = -4.05967142348102 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8434.219 -8434.219 -8499.3607 -8499.3607 252.1051 252.1051 23479.491 23479.491 -2084.7666 -2084.7666 18000 -8430.1304 -8430.1304 -8497.0764 -8497.0764 259.08794 259.08794 23453.144 23453.144 654.68658 654.68658 Loop time of 56.5799 on 1 procs for 1000 steps with 2000 atoms Performance: 1.527 ns/day, 15.717 hours/ns, 17.674 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.398 | 56.398 | 56.398 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046771 | 0.046771 | 0.046771 | 0.0 | 0.08 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.11104 | 0.11104 | 0.11104 | 0.0 | 0.20 Other | | 0.02378 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 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: 245048.0 ave 245048 max 245048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245048 Ave neighs/atom = 122.52400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.626991881107, Press = -1.09369548301414 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8430.1304 -8430.1304 -8497.0764 -8497.0764 259.08794 259.08794 23453.144 23453.144 654.68658 654.68658 19000 -8432.7324 -8432.7324 -8496.2318 -8496.2318 245.74949 245.74949 23444.904 23444.904 1410.3835 1410.3835 Loop time of 57.6674 on 1 procs for 1000 steps with 2000 atoms Performance: 1.498 ns/day, 16.019 hours/ns, 17.341 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 | 57.514 | 57.514 | 57.514 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027389 | 0.027389 | 0.027389 | 0.0 | 0.05 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.11497 | 0.11497 | 0.11497 | 0.0 | 0.20 Other | | 0.01113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136.00 ave 4136 max 4136 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: 245536.0 ave 245536 max 245536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245536 Ave neighs/atom = 122.76800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.57180753472, Press = -2.81142824432024 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8432.7324 -8432.7324 -8496.2318 -8496.2318 245.74949 245.74949 23444.904 23444.904 1410.3835 1410.3835 20000 -8429.3856 -8429.3856 -8495.7948 -8495.7948 257.01069 257.01069 23498.177 23498.177 -2383.2434 -2383.2434 Loop time of 52.7279 on 1 procs for 1000 steps with 2000 atoms Performance: 1.639 ns/day, 14.647 hours/ns, 18.965 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.574 | 52.574 | 52.574 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026331 | 0.026331 | 0.026331 | 0.0 | 0.05 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.11606 | 0.11606 | 0.11606 | 0.0 | 0.22 Other | | 0.01109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 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: 245804.0 ave 245804 max 245804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245804 Ave neighs/atom = 122.90200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.65982150691, Press = -4.53719562974477 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8429.3856 -8429.3856 -8495.7948 -8495.7948 257.01069 257.01069 23498.177 23498.177 -2383.2434 -2383.2434 21000 -8431.767 -8431.767 -8496.0562 -8496.0562 248.80576 248.80576 23449.735 23449.735 1078.3762 1078.3762 Loop time of 52.1676 on 1 procs for 1000 steps with 2000 atoms Performance: 1.656 ns/day, 14.491 hours/ns, 19.169 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.022 | 52.022 | 52.022 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026154 | 0.026154 | 0.026154 | 0.0 | 0.05 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.10926 | 0.10926 | 0.10926 | 0.0 | 0.21 Other | | 0.01065 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136.00 ave 4136 max 4136 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: 244834.0 ave 244834 max 244834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244834 Ave neighs/atom = 122.41700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.781842071899, Press = 1.33170603175177 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8431.767 -8431.767 -8496.0562 -8496.0562 248.80576 248.80576 23449.735 23449.735 1078.3762 1078.3762 22000 -8430.1541 -8430.1541 -8494.7538 -8494.7538 250.00755 250.00755 23426.09 23426.09 3094.8457 3094.8457 Loop time of 51.6944 on 1 procs for 1000 steps with 2000 atoms Performance: 1.671 ns/day, 14.360 hours/ns, 19.344 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.558 | 51.558 | 51.558 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026125 | 0.026125 | 0.026125 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.099809 | 0.099809 | 0.099809 | 0.0 | 0.19 Other | | 0.0108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 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: 245488.0 ave 245488 max 245488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245488 Ave neighs/atom = 122.74400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.929527709011, Press = -4.77632353861279 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8430.1541 -8430.1541 -8494.7538 -8494.7538 250.00755 250.00755 23426.09 23426.09 3094.8457 3094.8457 23000 -8431.4063 -8431.4063 -8496.3378 -8496.3378 251.29173 251.29173 23479.64 23479.64 -1225.0887 -1225.0887 Loop time of 52.1369 on 1 procs for 1000 steps with 2000 atoms Performance: 1.657 ns/day, 14.482 hours/ns, 19.180 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.991 | 51.991 | 51.991 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02618 | 0.02618 | 0.02618 | 0.0 | 0.05 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.10911 | 0.10911 | 0.10911 | 0.0 | 0.21 Other | | 0.01095 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4150.00 ave 4150 max 4150 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: 246024.0 ave 246024 max 246024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246024 Ave neighs/atom = 123.01200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.013369928807, Press = -2.81775264250746 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8431.4063 -8431.4063 -8496.3378 -8496.3378 251.29173 251.29173 23479.64 23479.64 -1225.0887 -1225.0887 24000 -8434.1519 -8434.1519 -8497.0504 -8497.0504 243.42372 243.42372 23455.061 23455.061 275.6682 275.6682 Loop time of 51.9949 on 1 procs for 1000 steps with 2000 atoms Performance: 1.662 ns/day, 14.443 hours/ns, 19.233 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.832 | 51.832 | 51.832 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026346 | 0.026346 | 0.026346 | 0.0 | 0.05 Output | 2.15e-05 | 2.15e-05 | 2.15e-05 | 0.0 | 0.00 Modify | 0.12555 | 0.12555 | 0.12555 | 0.0 | 0.24 Other | | 0.01101 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 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: 245074.0 ave 245074 max 245074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245074 Ave neighs/atom = 122.53700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.030289277642, Press = 0.315448117475744 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8434.1519 -8434.1519 -8497.0504 -8497.0504 243.42372 243.42372 23455.061 23455.061 275.6682 275.6682 25000 -8430.5202 -8430.5202 -8496.3056 -8496.3056 254.59627 254.59627 23458.543 23458.543 256.07478 256.07478 Loop time of 50.7609 on 1 procs for 1000 steps with 2000 atoms Performance: 1.702 ns/day, 14.100 hours/ns, 19.700 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.598 | 50.598 | 50.598 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030219 | 0.030219 | 0.030219 | 0.0 | 0.06 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.1217 | 0.1217 | 0.1217 | 0.0 | 0.24 Other | | 0.01101 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138.00 ave 4138 max 4138 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: 245648.0 ave 245648 max 245648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245648 Ave neighs/atom = 122.82400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.941848961503, Press = -2.56997089978035 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8430.5202 -8430.5202 -8496.3056 -8496.3056 254.59627 254.59627 23458.543 23458.543 256.07478 256.07478 26000 -8431.8178 -8431.8178 -8494.9699 -8494.9699 244.40532 244.40532 23458.76 23458.76 674.26651 674.26651 Loop time of 53.3828 on 1 procs for 1000 steps with 2000 atoms Performance: 1.619 ns/day, 14.829 hours/ns, 18.733 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.236 | 53.236 | 53.236 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026267 | 0.026267 | 0.026267 | 0.0 | 0.05 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.10994 | 0.10994 | 0.10994 | 0.0 | 0.21 Other | | 0.01091 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 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: 245576.0 ave 245576 max 245576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245576 Ave neighs/atom = 122.78800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.002205203595, Press = -1.79133122934753 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8431.8178 -8431.8178 -8494.9699 -8494.9699 244.40532 244.40532 23458.76 23458.76 674.26651 674.26651 27000 -8428.3301 -8428.3301 -8493.3716 -8493.3716 251.71732 251.71732 23477.402 23477.402 -109.73706 -109.73706 Loop time of 54.78 on 1 procs for 1000 steps with 2000 atoms Performance: 1.577 ns/day, 15.217 hours/ns, 18.255 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.655 | 54.655 | 54.655 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025784 | 0.025784 | 0.025784 | 0.0 | 0.05 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.088768 | 0.088768 | 0.088768 | 0.0 | 0.16 Other | | 0.01072 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4160.00 ave 4160 max 4160 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: 245404.0 ave 245404 max 245404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245404 Ave neighs/atom = 122.70200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.931808085916, Press = -0.45654088008088 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8428.3301 -8428.3301 -8493.3716 -8493.3716 251.71732 251.71732 23477.402 23477.402 -109.73706 -109.73706 28000 -8431.8309 -8431.8309 -8499.2994 -8499.2994 261.11029 261.11029 23447.943 23447.943 503.806 503.806 Loop time of 53.4327 on 1 procs for 1000 steps with 2000 atoms Performance: 1.617 ns/day, 14.842 hours/ns, 18.715 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.273 | 53.273 | 53.273 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026039 | 0.026039 | 0.026039 | 0.0 | 0.05 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.12237 | 0.12237 | 0.12237 | 0.0 | 0.23 Other | | 0.01082 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140.00 ave 4140 max 4140 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: 245142.0 ave 245142 max 245142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245142 Ave neighs/atom = 122.57100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.980289144629, Press = -2.54589906486956 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8431.8309 -8431.8309 -8499.2994 -8499.2994 261.11029 261.11029 23447.943 23447.943 503.806 503.806 29000 -8428.1947 -8428.1947 -8495.5547 -8495.5547 260.69008 260.69008 23481.65 23481.65 -1032.9529 -1032.9529 Loop time of 50.9479 on 1 procs for 1000 steps with 2000 atoms Performance: 1.696 ns/day, 14.152 hours/ns, 19.628 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.811 | 50.811 | 50.811 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035964 | 0.035964 | 0.035964 | 0.0 | 0.07 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.089789 | 0.089789 | 0.089789 | 0.0 | 0.18 Other | | 0.0107 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 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: 245642.0 ave 245642 max 245642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245642 Ave neighs/atom = 122.82100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.067646575992, Press = -1.0059270250493 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8428.1947 -8428.1947 -8495.5547 -8495.5547 260.69008 260.69008 23481.65 23481.65 -1032.9529 -1032.9529 30000 -8430.4325 -8430.4325 -8498.0697 -8498.0697 261.76316 261.76316 23471.545 23471.545 -912.32044 -912.32044 Loop time of 53.6055 on 1 procs for 1000 steps with 2000 atoms Performance: 1.612 ns/day, 14.890 hours/ns, 18.655 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.459 | 53.459 | 53.459 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026145 | 0.026145 | 0.026145 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.10932 | 0.10932 | 0.10932 | 0.0 | 0.20 Other | | 0.01078 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 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: 245014.0 ave 245014 max 245014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245014 Ave neighs/atom = 122.50700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.081096322512, Press = -1.42128856143251 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8430.4325 -8430.4325 -8498.0697 -8498.0697 261.76316 261.76316 23471.545 23471.545 -912.32044 -912.32044 31000 -8434.224 -8434.224 -8497.87 -8497.87 246.31668 246.31668 23449.226 23449.226 701.22761 701.22761 Loop time of 51.9624 on 1 procs for 1000 steps with 2000 atoms Performance: 1.663 ns/day, 14.434 hours/ns, 19.245 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.817 | 51.817 | 51.817 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02598 | 0.02598 | 0.02598 | 0.0 | 0.05 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.10895 | 0.10895 | 0.10895 | 0.0 | 0.21 Other | | 0.01078 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137.00 ave 4137 max 4137 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: 245088.0 ave 245088 max 245088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245088 Ave neighs/atom = 122.54400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.042632939278, Press = -1.03581159392231 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8434.224 -8434.224 -8497.87 -8497.87 246.31668 246.31668 23449.226 23449.226 701.22761 701.22761 32000 -8429.8623 -8429.8623 -8496.1831 -8496.1831 256.66843 256.66843 23434.625 23434.625 2287.0887 2287.0887 Loop time of 53.3889 on 1 procs for 1000 steps with 2000 atoms Performance: 1.618 ns/day, 14.830 hours/ns, 18.730 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 | 53.263 | 53.263 | 53.263 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025879 | 0.025879 | 0.025879 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.089617 | 0.089617 | 0.089617 | 0.0 | 0.17 Other | | 0.01073 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 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: 245532.0 ave 245532 max 245532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245532 Ave neighs/atom = 122.76600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.979825061413, Press = -2.93289497981591 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8429.8623 -8429.8623 -8496.1831 -8496.1831 256.66843 256.66843 23434.625 23434.625 2287.0887 2287.0887 33000 -8432.6153 -8432.6153 -8497.16 -8497.16 249.79444 249.79444 23508.181 23508.181 -3695.0518 -3695.0518 Loop time of 50.0398 on 1 procs for 1000 steps with 2000 atoms Performance: 1.727 ns/day, 13.900 hours/ns, 19.984 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.906 | 49.906 | 49.906 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026118 | 0.026118 | 0.026118 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.096766 | 0.096766 | 0.096766 | 0.0 | 0.19 Other | | 0.01093 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140.00 ave 4140 max 4140 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: 245862.0 ave 245862 max 245862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245862 Ave neighs/atom = 122.93100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.988312560939, Press = -2.06491039194339 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8432.6153 -8432.6153 -8497.16 -8497.16 249.79444 249.79444 23508.181 23508.181 -3695.0518 -3695.0518 34000 -8429.6021 -8429.6021 -8494.9374 -8494.9374 252.85455 252.85455 23456.258 23456.258 866.19169 866.19169 Loop time of 52.1199 on 1 procs for 1000 steps with 2000 atoms Performance: 1.658 ns/day, 14.478 hours/ns, 19.187 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.993 | 51.993 | 51.993 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026053 | 0.026053 | 0.026053 | 0.0 | 0.05 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.089624 | 0.089624 | 0.089624 | 0.0 | 0.17 Other | | 0.01073 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 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: 244444.0 ave 244444 max 244444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244444 Ave neighs/atom = 122.22200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.935648168033, Press = 0.0141646181689712 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8429.6021 -8429.6021 -8494.9374 -8494.9374 252.85455 252.85455 23456.258 23456.258 866.19169 866.19169 35000 -8431.7795 -8431.7795 -8499.2396 -8499.2396 261.0775 261.0775 23458.563 23458.563 -397.87156 -397.87156 Loop time of 53.245 on 1 procs for 1000 steps with 2000 atoms Performance: 1.623 ns/day, 14.790 hours/ns, 18.781 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.074 | 53.074 | 53.074 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051435 | 0.051435 | 0.051435 | 0.0 | 0.10 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.1089 | 0.1089 | 0.1089 | 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: 4145.00 ave 4145 max 4145 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: 245572.0 ave 245572 max 245572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245572 Ave neighs/atom = 122.78600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.960236455918, Press = -1.95910669398144 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8431.7795 -8431.7795 -8499.2396 -8499.2396 261.0775 261.0775 23458.563 23458.563 -397.87156 -397.87156 36000 -8430.887 -8430.887 -8494.8317 -8494.8317 247.47273 247.47273 23468.907 23468.907 105.57166 105.57166 Loop time of 50.4733 on 1 procs for 1000 steps with 2000 atoms Performance: 1.712 ns/day, 14.020 hours/ns, 19.812 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.328 | 50.328 | 50.328 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046005 | 0.046005 | 0.046005 | 0.0 | 0.09 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.088367 | 0.088367 | 0.088367 | 0.0 | 0.18 Other | | 0.01058 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135.00 ave 4135 max 4135 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: 245318.0 ave 245318 max 245318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245318 Ave neighs/atom = 122.65900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.035172643588, Press = -1.36069301322865 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8430.887 -8430.887 -8494.8317 -8494.8317 247.47273 247.47273 23468.907 23468.907 105.57166 105.57166 37000 -8430.3674 -8430.3674 -8494.1689 -8494.1689 246.91873 246.91873 23450.122 23450.122 1509.8773 1509.8773 Loop time of 53.0434 on 1 procs for 1000 steps with 2000 atoms Performance: 1.629 ns/day, 14.734 hours/ns, 18.852 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.882 | 52.882 | 52.882 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026306 | 0.026306 | 0.026306 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.12474 | 0.12474 | 0.12474 | 0.0 | 0.24 Other | | 0.01068 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4141.00 ave 4141 max 4141 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: 245130.0 ave 245130 max 245130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245130 Ave neighs/atom = 122.56500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.002334615753, Press = -1.58030060480101 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8430.3674 -8430.3674 -8494.1689 -8494.1689 246.91873 246.91873 23450.122 23450.122 1509.8773 1509.8773 38000 -8433.8129 -8433.8129 -8497.6559 -8497.6559 247.07914 247.07914 23475.938 23475.938 -1466.3993 -1466.3993 Loop time of 52.9382 on 1 procs for 1000 steps with 2000 atoms Performance: 1.632 ns/day, 14.705 hours/ns, 18.890 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.801 | 52.801 | 52.801 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026471 | 0.026471 | 0.026471 | 0.0 | 0.05 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.099456 | 0.099456 | 0.099456 | 0.0 | 0.19 Other | | 0.01071 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146.00 ave 4146 max 4146 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: 245570.0 ave 245570 max 245570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245570 Ave neighs/atom = 122.78500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.954712547572, Press = -1.92313695180562 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8433.8129 -8433.8129 -8497.6559 -8497.6559 247.07914 247.07914 23475.938 23475.938 -1466.3993 -1466.3993 39000 -8430.2953 -8430.2953 -8496.0266 -8496.0266 254.38701 254.38701 23465.544 23465.544 -113.42938 -113.42938 Loop time of 51.1459 on 1 procs for 1000 steps with 2000 atoms Performance: 1.689 ns/day, 14.207 hours/ns, 19.552 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.019 | 51.019 | 51.019 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02631 | 0.02631 | 0.02631 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.089385 | 0.089385 | 0.089385 | 0.0 | 0.17 Other | | 0.01084 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140.00 ave 4140 max 4140 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: 245156.0 ave 245156 max 245156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245156 Ave neighs/atom = 122.57800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.88117600567, Press = -0.898805387301087 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8430.2953 -8430.2953 -8496.0266 -8496.0266 254.38701 254.38701 23465.544 23465.544 -113.42938 -113.42938 40000 -8431.5385 -8431.5385 -8497.009 -8497.009 253.37739 253.37739 23423.799 23423.799 2813.9677 2813.9677 Loop time of 50.9144 on 1 procs for 1000 steps with 2000 atoms Performance: 1.697 ns/day, 14.143 hours/ns, 19.641 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.749 | 50.749 | 50.749 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02594 | 0.02594 | 0.02594 | 0.0 | 0.05 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.1288 | 0.1288 | 0.1288 | 0.0 | 0.25 Other | | 0.01069 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139.00 ave 4139 max 4139 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: 245270.0 ave 245270 max 245270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245270 Ave neighs/atom = 122.63500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.943805317774, Press = -0.96677106063875 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8431.5385 -8431.5385 -8497.009 -8497.009 253.37739 253.37739 23423.799 23423.799 2813.9677 2813.9677 41000 -8429.3155 -8429.3155 -8497.288 -8497.288 263.06056 263.06056 23483.325 23483.325 -1480.1114 -1480.1114 Loop time of 47.101 on 1 procs for 1000 steps with 2000 atoms Performance: 1.834 ns/day, 13.084 hours/ns, 21.231 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.976 | 46.976 | 46.976 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025641 | 0.025641 | 0.025641 | 0.0 | 0.05 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.088051 | 0.088051 | 0.088051 | 0.0 | 0.19 Other | | 0.01081 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 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: 246038.0 ave 246038 max 246038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246038 Ave neighs/atom = 123.01900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.957304756491, Press = -3.45266811541095 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8429.3155 -8429.3155 -8497.288 -8497.288 263.06056 263.06056 23483.325 23483.325 -1480.1114 -1480.1114 42000 -8435.3034 -8435.3034 -8499.6782 -8499.6782 249.13703 249.13703 23479.259 23479.259 -2114.4809 -2114.4809 Loop time of 47.6162 on 1 procs for 1000 steps with 2000 atoms Performance: 1.815 ns/day, 13.227 hours/ns, 21.001 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.49 | 47.49 | 47.49 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026737 | 0.026737 | 0.026737 | 0.0 | 0.06 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.088615 | 0.088615 | 0.088615 | 0.0 | 0.19 Other | | 0.01052 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 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: 244958.0 ave 244958 max 244958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244958 Ave neighs/atom = 122.47900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.946953420641, Press = -0.299714879972666 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8435.3034 -8435.3034 -8499.6782 -8499.6782 249.13703 249.13703 23479.259 23479.259 -2114.4809 -2114.4809 43000 -8429.0301 -8429.0301 -8495.565 -8495.565 257.49716 257.49716 23463.515 23463.515 303.12707 303.12707 Loop time of 48.2976 on 1 procs for 1000 steps with 2000 atoms Performance: 1.789 ns/day, 13.416 hours/ns, 20.705 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.17 | 48.17 | 48.17 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026063 | 0.026063 | 0.026063 | 0.0 | 0.05 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.091147 | 0.091147 | 0.091147 | 0.0 | 0.19 Other | | 0.01077 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 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: 244906.0 ave 244906 max 244906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244906 Ave neighs/atom = 122.45300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.918369266757, Press = -1.04121827580025 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8429.0301 -8429.0301 -8495.565 -8495.565 257.49716 257.49716 23463.515 23463.515 303.12707 303.12707 44000 -8431.9489 -8431.9489 -8496.9889 -8496.9889 251.71163 251.71163 23457.905 23457.905 206.06193 206.06193 Loop time of 49.5957 on 1 procs for 1000 steps with 2000 atoms Performance: 1.742 ns/day, 13.777 hours/ns, 20.163 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.45 | 49.45 | 49.45 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025908 | 0.025908 | 0.025908 | 0.0 | 0.05 Output | 7.73e-05 | 7.73e-05 | 7.73e-05 | 0.0 | 0.00 Modify | 0.10857 | 0.10857 | 0.10857 | 0.0 | 0.22 Other | | 0.0107 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135.00 ave 4135 max 4135 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: 245280.0 ave 245280 max 245280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245280 Ave neighs/atom = 122.64000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.950306174275, Press = -1.04406410840143 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8431.9489 -8431.9489 -8496.9889 -8496.9889 251.71163 251.71163 23457.905 23457.905 206.06193 206.06193 45000 -8431.1907 -8431.1907 -8498.6265 -8498.6265 260.98353 260.98353 23448.249 23448.249 650.00261 650.00261 Loop time of 49.1866 on 1 procs for 1000 steps with 2000 atoms Performance: 1.757 ns/day, 13.663 hours/ns, 20.331 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.061 | 49.061 | 49.061 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025983 | 0.025983 | 0.025983 | 0.0 | 0.05 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.089167 | 0.089167 | 0.089167 | 0.0 | 0.18 Other | | 0.01076 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146.00 ave 4146 max 4146 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: 245492.0 ave 245492 max 245492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245492 Ave neighs/atom = 122.74600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.003823264218, Press = -1.13629551726361 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8431.1907 -8431.1907 -8498.6265 -8498.6265 260.98353 260.98353 23448.249 23448.249 650.00261 650.00261 46000 -8431.4248 -8431.4248 -8496.4555 -8496.4555 251.67538 251.67538 23480.571 23480.571 -1282.5887 -1282.5887 Loop time of 49.6687 on 1 procs for 1000 steps with 2000 atoms Performance: 1.740 ns/day, 13.797 hours/ns, 20.133 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.521 | 49.521 | 49.521 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026263 | 0.026263 | 0.026263 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.10856 | 0.10856 | 0.10856 | 0.0 | 0.22 Other | | 0.01308 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 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: 245536.0 ave 245536 max 245536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245536 Ave neighs/atom = 122.76800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.04330412485, Press = -0.831140048861685 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8431.4248 -8431.4248 -8496.4555 -8496.4555 251.67538 251.67538 23480.571 23480.571 -1282.5887 -1282.5887 47000 -8429.8732 -8429.8732 -8497.4125 -8497.4125 261.38414 261.38414 23430.086 23430.086 2444.2845 2444.2845 Loop time of 48.4099 on 1 procs for 1000 steps with 2000 atoms Performance: 1.785 ns/day, 13.447 hours/ns, 20.657 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.265 | 48.265 | 48.265 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025817 | 0.025817 | 0.025817 | 0.0 | 0.05 Output | 2.12e-05 | 2.12e-05 | 2.12e-05 | 0.0 | 0.00 Modify | 0.1085 | 0.1085 | 0.1085 | 0.0 | 0.22 Other | | 0.01059 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146.00 ave 4146 max 4146 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: 245290.0 ave 245290 max 245290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245290 Ave neighs/atom = 122.64500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.087340642576, Press = -1.09954868212292 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8429.8732 -8429.8732 -8497.4125 -8497.4125 261.38414 261.38414 23430.086 23430.086 2444.2845 2444.2845 48000 -8431.3485 -8431.3485 -8496.9964 -8496.9964 254.06417 254.06417 23478.518 23478.518 -1355.4202 -1355.4202 Loop time of 47.9154 on 1 procs for 1000 steps with 2000 atoms Performance: 1.803 ns/day, 13.310 hours/ns, 20.870 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.789 | 47.789 | 47.789 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025941 | 0.025941 | 0.025941 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.089396 | 0.089396 | 0.089396 | 0.0 | 0.19 Other | | 0.01071 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 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: 244906.0 ave 244906 max 244906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244906 Ave neighs/atom = 122.45300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.780930478584, Press = -0.403996409540628 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8409.0509 -8409.0509 -8484.3587 -8484.3587 291.44915 291.44915 23521.642 23521.642 -635.58883 -635.58883 49000 -8413.0653 -8413.0653 -8486.6181 -8486.6181 284.6571 284.6571 23532.15 23532.15 -1972.633 -1972.633 Loop time of 48.1695 on 1 procs for 1000 steps with 2000 atoms Performance: 1.794 ns/day, 13.380 hours/ns, 20.760 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.044 | 48.044 | 48.044 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025721 | 0.025721 | 0.025721 | 0.0 | 0.05 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.088781 | 0.088781 | 0.088781 | 0.0 | 0.18 Other | | 0.0108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138.00 ave 4138 max 4138 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: 244626.0 ave 244626 max 244626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244626 Ave neighs/atom = 122.31300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.739023440993, Press = -2.29646250375819 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8413.0653 -8413.0653 -8486.6181 -8486.6181 284.6571 284.6571 23532.15 23532.15 -1972.633 -1972.633 50000 -8406.4443 -8406.4443 -8484.1009 -8484.1009 300.53903 300.53903 23485.001 23485.001 2379.5999 2379.5999 Loop time of 45.9786 on 1 procs for 1000 steps with 2000 atoms Performance: 1.879 ns/day, 12.772 hours/ns, 21.749 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.853 | 45.853 | 45.853 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025666 | 0.025666 | 0.025666 | 0.0 | 0.06 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.088695 | 0.088695 | 0.088695 | 0.0 | 0.19 Other | | 0.01071 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138.00 ave 4138 max 4138 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: 244408.0 ave 244408 max 244408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244408 Ave neighs/atom = 122.20400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.793953658355, Press = -1.73375725077579 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8406.4443 -8406.4443 -8484.1009 -8484.1009 300.53903 300.53903 23485.001 23485.001 2379.5999 2379.5999 51000 -8411.5431 -8411.5431 -8485.9696 -8485.9696 288.03855 288.03855 23483.097 23483.097 1850.4704 1850.4704 Loop time of 45.1736 on 1 procs for 1000 steps with 2000 atoms Performance: 1.913 ns/day, 12.548 hours/ns, 22.137 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.048 | 45.048 | 45.048 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02556 | 0.02556 | 0.02556 | 0.0 | 0.06 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.088933 | 0.088933 | 0.088933 | 0.0 | 0.20 Other | | 0.01075 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 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: 245088.0 ave 245088 max 245088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245088 Ave neighs/atom = 122.54400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.813128254264, Press = 0.92148191865092 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8411.5431 -8411.5431 -8485.9696 -8485.9696 288.03855 288.03855 23483.097 23483.097 1850.4704 1850.4704 52000 -8407.4587 -8407.4587 -8484.1389 -8484.1389 296.76053 296.76053 23522.155 23522.155 -454.16594 -454.16594 Loop time of 45.6818 on 1 procs for 1000 steps with 2000 atoms Performance: 1.891 ns/day, 12.689 hours/ns, 21.891 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.557 | 45.557 | 45.557 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025682 | 0.025682 | 0.025682 | 0.0 | 0.06 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.088692 | 0.088692 | 0.088692 | 0.0 | 0.19 Other | | 0.01076 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145.00 ave 4145 max 4145 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: 245148.0 ave 245148 max 245148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245148 Ave neighs/atom = 122.57400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.889408293202, Press = -0.651442909341222 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8407.4587 -8407.4587 -8484.1389 -8484.1389 296.76053 296.76053 23522.155 23522.155 -454.16594 -454.16594 53000 -8410.8256 -8410.8256 -8487.2944 -8487.2944 295.94188 295.94188 23517.532 23517.532 -933.87113 -933.87113 Loop time of 45.4751 on 1 procs for 1000 steps with 2000 atoms Performance: 1.900 ns/day, 12.632 hours/ns, 21.990 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.351 | 45.351 | 45.351 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025315 | 0.025315 | 0.025315 | 0.0 | 0.06 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.087947 | 0.087947 | 0.087947 | 0.0 | 0.19 Other | | 0.01065 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 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: 244388.0 ave 244388 max 244388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244388 Ave neighs/atom = 122.19400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.921975136678, Press = -0.514200872393506 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8410.8256 -8410.8256 -8487.2944 -8487.2944 295.94188 295.94188 23517.532 23517.532 -933.87113 -933.87113 54000 -8410.1982 -8410.1982 -8484.3801 -8484.3801 287.0916 287.0916 23504.913 23504.913 701.22591 701.22591 Loop time of 45.3951 on 1 procs for 1000 steps with 2000 atoms Performance: 1.903 ns/day, 12.610 hours/ns, 22.029 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.27 | 45.27 | 45.27 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02568 | 0.02568 | 0.02568 | 0.0 | 0.06 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.088541 | 0.088541 | 0.088541 | 0.0 | 0.20 Other | | 0.01081 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 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: 244444.0 ave 244444 max 244444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244444 Ave neighs/atom = 122.22200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.972858078366, Press = -1.63576150041744 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8410.1982 -8410.1982 -8484.3801 -8484.3801 287.0916 287.0916 23504.913 23504.913 701.22591 701.22591 55000 -8411.2465 -8411.2465 -8487.0027 -8487.0027 293.18449 293.18449 23518.626 23518.626 -891.56482 -891.56482 Loop time of 45.4995 on 1 procs for 1000 steps with 2000 atoms Performance: 1.899 ns/day, 12.639 hours/ns, 21.978 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 | 45.374 | 45.374 | 45.374 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025632 | 0.025632 | 0.025632 | 0.0 | 0.06 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.089366 | 0.089366 | 0.089366 | 0.0 | 0.20 Other | | 0.01071 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 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: 244862.0 ave 244862 max 244862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244862 Ave neighs/atom = 122.43100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.999584274247, Press = -1.01234684895693 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8411.2465 -8411.2465 -8487.0027 -8487.0027 293.18449 293.18449 23518.626 23518.626 -891.56482 -891.56482 56000 -8410.1827 -8410.1827 -8487.4734 -8487.4734 299.12312 299.12312 23496.901 23496.901 464.866 464.866 Loop time of 45.5591 on 1 procs for 1000 steps with 2000 atoms Performance: 1.896 ns/day, 12.655 hours/ns, 21.950 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.435 | 45.435 | 45.435 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025562 | 0.025562 | 0.025562 | 0.0 | 0.06 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.088103 | 0.088103 | 0.088103 | 0.0 | 0.19 Other | | 0.01078 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144.00 ave 4144 max 4144 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: 244518.0 ave 244518 max 244518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244518 Ave neighs/atom = 122.25900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.0320390722, Press = -1.38035727178562 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8410.1827 -8410.1827 -8487.4734 -8487.4734 299.12312 299.12312 23496.901 23496.901 464.866 464.866 57000 -8411.5618 -8411.5618 -8486.6054 -8486.6054 290.42645 290.42645 23497.847 23497.847 818.765 818.765 Loop time of 45.8161 on 1 procs for 1000 steps with 2000 atoms Performance: 1.886 ns/day, 12.727 hours/ns, 21.826 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 | 45.691 | 45.691 | 45.691 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025623 | 0.025623 | 0.025623 | 0.0 | 0.06 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.088364 | 0.088364 | 0.088364 | 0.0 | 0.19 Other | | 0.01095 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144.00 ave 4144 max 4144 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: 244756.0 ave 244756 max 244756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244756 Ave neighs/atom = 122.37800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.04456070849, Press = -0.949725385809114 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8411.5618 -8411.5618 -8486.6054 -8486.6054 290.42645 290.42645 23497.847 23497.847 818.765 818.765 58000 -8414.8221 -8414.8221 -8488.1148 -8488.1148 283.65025 283.65025 23494.848 23494.848 353.72444 353.72444 Loop time of 45.7061 on 1 procs for 1000 steps with 2000 atoms Performance: 1.890 ns/day, 12.696 hours/ns, 21.879 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.582 | 45.582 | 45.582 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025582 | 0.025582 | 0.025582 | 0.0 | 0.06 Output | 4.17e-05 | 4.17e-05 | 4.17e-05 | 0.0 | 0.00 Modify | 0.087823 | 0.087823 | 0.087823 | 0.0 | 0.19 Other | | 0.01072 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 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: 244800.0 ave 244800 max 244800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244800 Ave neighs/atom = 122.40000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.044087270868, Press = -0.955270293867693 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8414.8221 -8414.8221 -8488.1148 -8488.1148 283.65025 283.65025 23494.848 23494.848 353.72444 353.72444 59000 -8410.2262 -8410.2262 -8486.4982 -8486.4982 295.18084 295.18084 23491.204 23491.204 1210.9647 1210.9647 Loop time of 45.9055 on 1 procs for 1000 steps with 2000 atoms Performance: 1.882 ns/day, 12.752 hours/ns, 21.784 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 | 45.781 | 45.781 | 45.781 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025463 | 0.025463 | 0.025463 | 0.0 | 0.06 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.088374 | 0.088374 | 0.088374 | 0.0 | 0.19 Other | | 0.01083 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 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: 244958.0 ave 244958 max 244958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244958 Ave neighs/atom = 122.47900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.01673139588, Press = -1.40924872143721 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8410.2262 -8410.2262 -8486.4982 -8486.4982 295.18084 295.18084 23491.204 23491.204 1210.9647 1210.9647 60000 -8416.1669 -8416.1669 -8490.4728 -8490.4728 287.57154 287.57154 23421.971 23421.971 5316.1756 5316.175.4857 Loop time of 45.5031 on 1 procs for 1000 steps with 2000 atoms Performance: 1.899 ns/day, 12.640 hours/ns, 21.977 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.38 | 45.38 | 45.38 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0252 | 0.0252 | 0.0252 | 0.0 | 0.06 Output | 7.23e-05 | 7.23e-05 | 7.23e-05 | 0.0 | 0.00 Modify | 0.087614 | 0.087614 | 0.087614 | 0.0 | 0.19 Other | | 0.01058 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139.00 ave 4139 max 4139 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: 243590.0 ave 243590 max 243590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243590 Ave neighs/atom = 121.79500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.555694646674, Press = -0.975034186670221 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8398.126 -8398.126 -8479.3376 -8479.3376 314.297 314.297 23583.704 23583.704 -3488.4857 -3488.4857 61000 -8400.9343 -8400.9343 -8482.1991 -8482.1991 314.50311 314.50311 23545.173 23545.173 -1493.2709 -1493.2709 Loop time of 44.0144 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.226 hours/ns, 22.720 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.893 | 43.893 | 43.893 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024455 | 0.024455 | 0.024455 | 0.0 | 0.06 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.086345 | 0.086345 | 0.086345 | 0.0 | 0.20 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: 4141.00 ave 4141 max 4141 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: 243370.0 ave 243370 max 243370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243370 Ave neighs/atom = 121.68500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.557772908257, Press = -0.541630582095188 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8400.9343 -8400.9343 -8482.1991 -8482.1991 314.50311 314.50311 23545.173 23545.173 -1493.2709 -1493.2709 62000 -8395.6637 -8395.6637 -8480.9064 -8480.9064 329.89794 329.89794 23540.523 23540.523 -750.8053 -750.8053 Loop time of 43.727 on 1 procs for 1000 steps with 2000 atoms Performance: 1.976 ns/day, 12.146 hours/ns, 22.869 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.605 | 43.605 | 43.605 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024898 | 0.024898 | 0.024898 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.086785 | 0.086785 | 0.086785 | 0.0 | 0.20 Other | | 0.01035 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 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: 244066.0 ave 244066 max 244066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244066 Ave neighs/atom = 122.03300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.606960235773, Press = -0.375666082949954 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8395.6637 -8395.6637 -8480.9064 -8480.9064 329.89794 329.89794 23540.523 23540.523 -750.8053 -750.8053 63000 -8401.4813 -8401.4813 -8481.3513 -8481.3513 309.10538 309.10538 23512.55 23512.55 1157.1801 1157.1801 Loop time of 43.5744 on 1 procs for 1000 steps with 2000 atoms Performance: 1.983 ns/day, 12.104 hours/ns, 22.949 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.454 | 43.454 | 43.454 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024617 | 0.024617 | 0.024617 | 0.0 | 0.06 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.08573 | 0.08573 | 0.08573 | 0.0 | 0.20 Other | | 0.01044 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142.00 ave 4142 max 4142 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: 244264.0 ave 244264 max 244264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244264 Ave neighs/atom = 122.13200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.619574034911, Press = -0.0660280826173185 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8401.4813 -8401.4813 -8481.3513 -8481.3513 309.10538 309.10538 23512.55 23512.55 1157.1801 1157.1801 64000 -8398.1124 -8398.1124 -8480.5529 -8480.5529 319.0531 319.0531 23506.448 23506.448 1789.8571 1789.8571 Loop time of 43.9978 on 1 procs for 1000 steps with 2000 atoms Performance: 1.964 ns/day, 12.222 hours/ns, 22.728 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 | 43.876 | 43.876 | 43.876 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024809 | 0.024809 | 0.024809 | 0.0 | 0.06 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.086324 | 0.086324 | 0.086324 | 0.0 | 0.20 Other | | 0.01046 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146.00 ave 4146 max 4146 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: 244810.0 ave 244810 max 244810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244810 Ave neighs/atom = 122.40500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.627738409831, Press = -0.49643035707167 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8398.1124 -8398.1124 -8480.5529 -8480.5529 319.0531 319.0531 23506.448 23506.448 1789.8571 1789.8571 65000 -8401.786 -8401.786 -8482.7489 -8482.7489 313.33465 313.33465 23494.959 23494.959 2071.6761 2071.6761 Loop time of 43.7093 on 1 procs for 1000 steps with 2000 atoms Performance: 1.977 ns/day, 12.141 hours/ns, 22.878 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.588 | 43.588 | 43.588 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024441 | 0.024441 | 0.024441 | 0.0 | 0.06 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.086072 | 0.086072 | 0.086072 | 0.0 | 0.20 Other | | 0.01035 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145.00 ave 4145 max 4145 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: 245006.0 ave 245006 max 245006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245006 Ave neighs/atom = 122.50300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.590253773206, Press = 0.0753306147782927 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8401.786 -8401.786 -8482.7489 -8482.7489 313.33465 313.33465 23494.959 23494.959 2071.6761 2071.6761 66000 -8401.4904 -8401.4904 -8483.5246 -8483.5246 317.48058 317.48058 23494.657 23494.657 1959.3325 1959.3325 Loop time of 43.1262 on 1 procs for 1000 steps with 2000 atoms Performance: 2.003 ns/day, 11.979 hours/ns, 23.188 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 | 43.007 | 43.007 | 43.007 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024517 | 0.024517 | 0.024517 | 0.0 | 0.06 Output | 2.12e-05 | 2.12e-05 | 2.12e-05 | 0.0 | 0.00 Modify | 0.084835 | 0.084835 | 0.084835 | 0.0 | 0.20 Other | | 0.0102 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4151.00 ave 4151 max 4151 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: 244932.0 ave 244932 max 244932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244932 Ave neighs/atom = 122.46600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.575463364293, Press = -0.114017112338187 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8401.4904 -8401.4904 -8483.5246 -8483.5246 317.48058 317.48058 23494.657 23494.657 1959.3325 1959.3325 67000 -8397.3552 -8397.3552 -8478.6587 -8478.6587 314.65281 314.65281 23501.407 23501.407 3043.1869 3043.1869 Loop time of 44.3133 on 1 procs for 1000 steps with 2000 atoms Performance: 1.950 ns/day, 12.309 hours/ns, 22.567 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 | 44.191 | 44.191 | 44.191 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024824 | 0.024824 | 0.024824 | 0.0 | 0.06 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.086696 | 0.086696 | 0.086696 | 0.0 | 0.20 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: 4142.00 ave 4142 max 4142 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: 244916.0 ave 244916 max 244916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244916 Ave neighs/atom = 122.45800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.541197125354, Press = -0.857960918777966 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8397.3552 -8397.3552 -8478.6587 -8478.6587 314.65281 314.65281 23501.407 23501.407 3043.1869 3043.1869 68000 -8401.929 -8401.929 -8481.936 -8481.936 309.63513 309.63513 23457.683 23457.683 5286.3223 5286.3223 Loop time of 44.2769 on 1 procs for 1000 steps with 2000 atoms Performance: 1.951 ns/day, 12.299 hours/ns, 22.585 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.155 | 44.155 | 44.155 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024758 | 0.024758 | 0.024758 | 0.0 | 0.06 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.086872 | 0.086872 | 0.086872 | 0.0 | 0.20 Other | | 0.01044 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138.00 ave 4138 max 4138 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: 244856.0 ave 244856 max 244856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244856 Ave neighs/atom = 122.42800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.51744159656, Press = -1.08520937016902 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8401.929 -8401.929 -8481.936 -8481.936 309.63513 309.63513 23457.683 23457.683 5286.3223 5286.3223 69000 -8403.3347 -8403.3347 -8482.5508 -8482.5508 306.57434 306.57434 23496.032 23496.032 2172.2568 2172.2568 Loop time of 44.5151 on 1 procs for 1000 steps with 2000 atoms Performance: 1.941 ns/day, 12.365 hours/ns, 22.464 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.393 | 44.393 | 44.393 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024782 | 0.024782 | 0.024782 | 0.0 | 0.06 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.086856 | 0.086856 | 0.086856 | 0.0 | 0.20 Other | | 0.0106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138.00 ave 4138 max 4138 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: 245786.0 ave 245786 max 245786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245786 Ave neighs/atom = 122.89300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.518506470729, Press = -0.585656001791445 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8403.3347 -8403.3347 -8482.5508 -8482.5508 306.57434 306.57434 23496.032 23496.032 2172.2568 2172.2568 70000 -8399.5817 -8399.5817 -8479.4334 -8479.4334 309.03431 309.03431 23519.96 23519.96 1042.8284 1042.8284 Loop time of 43.4362 on 1 procs for 1000 steps with 2000 atoms Performance: 1.989 ns/day, 12.066 hours/ns, 23.022 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.316 | 43.316 | 43.316 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024605 | 0.024605 | 0.024605 | 0.0 | 0.06 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.08568 | 0.08568 | 0.08568 | 0.0 | 0.20 Other | | 0.01031 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4150.00 ave 4150 max 4150 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: 245026.0 ave 245026 max 245026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245026 Ave neighs/atom = 122.51300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.469572761027, Press = -0.145416514530855 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8399.5817 -8399.5817 -8479.4334 -8479.4334 309.03431 309.03431 23519.96 23519.96 1042.8284 1042.8284 71000 -8404.5554 -8404.5554 -8483.0136 -8483.0136 303.64135 303.64135 23501.29 23501.29 1336.5159 1336.5159 Loop time of 44.1805 on 1 procs for 1000 steps with 2000 atoms Performance: 1.956 ns/day, 12.272 hours/ns, 22.634 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.059 | 44.059 | 44.059 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024623 | 0.024623 | 0.024623 | 0.0 | 0.06 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.08689 | 0.08689 | 0.08689 | 0.0 | 0.20 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: 4141.00 ave 4141 max 4141 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: 244712.0 ave 244712 max 244712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244712 Ave neighs/atom = 122.35600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.437418597595, Press = -0.112934617220218 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8404.5554 -8404.5554 -8483.0136 -8483.0136 303.64135 303.64135 23501.29 23501.29 1336.5159 1336.5159 72000 -8401.3052 -8401.3052 -8481.6762 -8481.6762 311.04414 311.04414 23501.565 23501.565 1927.2192 1927.2192 Loop time of 43.9359 on 1 procs for 1000 steps with 2000 atoms Performance: 1.967 ns/day, 12.204 hours/ns, 22.760 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.815 | 43.815 | 43.815 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02442 | 0.02442 | 0.02442 | 0.0 | 0.06 Output | 2.59e-05 | 2.59e-05 | 2.59e-05 | 0.0 | 0.00 Modify | 0.085723 | 0.085723 | 0.085723 | 0.0 | 0.20 Other | | 0.01032 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4148.00 ave 4148 max 4148 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: 245026.0 ave 245026 max 245026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245026 Ave neighs/atom = 122.51300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.421055666235, Press = 0.615473884686923 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8401.3052 -8401.3052 -8481.6762 -8481.6762 311.04414 311.04414 23501.565 23501.565 1927.2192 1927.2192 73000 -8400.3832 -8400.3832 -8480.5395 -8480.5395 310.21317 310.21317 23501.829 23501.829 2100.8048 2100.8048 Loop time of 43.4341 on 1 procs for 1000 steps with 2000 atoms Performance: 1.989 ns/day, 12.065 hours/ns, 23.023 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.314 | 43.314 | 43.314 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024518 | 0.024518 | 0.024518 | 0.0 | 0.06 Output | 2.07e-05 | 2.07e-05 | 2.07e-05 | 0.0 | 0.00 Modify | 0.085697 | 0.085697 | 0.085697 | 0.0 | 0.20 Other | | 0.01026 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149.00 ave 4149 max 4149 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: 244894.0 ave 244894 max 244894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244894 Ave neighs/atom = 122.44700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.413399440135, Press = 1.17734181482253 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8400.3832 -8400.3832 -8480.5395 -8480.5395 310.21317 310.21317 23501.829 23501.829 2100.8048 2100.8048 74000 -8400.3382 -8400.3382 -8481.8583 -8481.8583 315.49107 315.49107 23511.542 23511.542 994.82179 994.82179 Loop time of 43.7781 on 1 procs for 1000 steps with 2000 atoms Performance: 1.974 ns/day, 12.161 hours/ns, 22.842 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 | 43.657 | 43.657 | 43.657 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024812 | 0.024812 | 0.024812 | 0.0 | 0.06 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.08589 | 0.08589 | 0.08589 | 0.0 | 0.20 Other | | 0.01032 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137.00 ave 4137 max 4137 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: 244942.0 ave 244942 max 244942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244942 Ave neighs/atom = 122.47100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.425297945173, Press = 0.551975973577624 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8400.3382 -8400.3382 -8481.8583 -8481.8583 315.49107 315.49107 23511.542 23511.542 994.82179 994.82179 75000 -8398.8609 -8398.8609 -8480.9721 -8480.9721 317.77912 317.77912 23529.687 23529.687 -47.979617 -47.979617 Loop time of 43.3336 on 1 procs for 1000 steps with 2000 atoms Performance: 1.994 ns/day, 12.037 hours/ns, 23.077 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 | 43.213 | 43.213 | 43.213 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024512 | 0.024512 | 0.024512 | 0.0 | 0.06 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.085707 | 0.085707 | 0.085707 | 0.0 | 0.20 Other | | 0.01036 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145.00 ave 4145 max 4145 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: 244522.0 ave 244522 max 244522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244522 Ave neighs/atom = 122.26100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.422750682686, Press = -0.13302635901773 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8398.8609 -8398.8609 -8480.9721 -8480.9721 317.77912 317.77912 23529.687 23529.687 -47.979617 -47.979617 76000 -8398.5673 -8398.5673 -8481.3454 -8481.3454 320.35981 320.35981 23524.365 23524.365 306.36313 306.36313 Loop time of 43.2529 on 1 procs for 1000 steps with 2000 atoms Performance: 1.998 ns/day, 12.015 hours/ns, 23.120 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.132 | 43.132 | 43.132 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024412 | 0.024412 | 0.024412 | 0.0 | 0.06 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.085811 | 0.085811 | 0.085811 | 0.0 | 0.20 Other | | 0.01031 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142.00 ave 4142 max 4142 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: 244476.0 ave 244476 max 244476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244476 Ave neighs/atom = 122.23800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.442597216263, Press = -0.20326835305266 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8398.5673 -8398.5673 -8481.3454 -8481.3454 320.35981 320.35981 23524.365 23524.365 306.36313 306.36313 77000 -8399.6291 -8399.6291 -8481.0201 -8481.0201 314.99157 314.99157 23526.876 23526.876 204.24808 204.24808 Loop time of 44.2894 on 1 procs for 1000 steps with 2000 atoms Performance: 1.951 ns/day, 12.303 hours/ns, 22.579 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 | 44.167 | 44.167 | 44.167 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024911 | 0.024911 | 0.024911 | 0.0 | 0.06 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.087273 | 0.087273 | 0.087273 | 0.0 | 0.20 Other | | 0.01055 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144.00 ave 4144 max 4144 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: 244506.0 ave 244506 max 244506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244506 Ave neighs/atom = 122.25300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.439290615505, Press = -0.457966669555183 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8399.6291 -8399.6291 -8481.0201 -8481.0201 314.99157 314.99157 23526.876 23526.876 204.24808 204.24808 78000 -8402.2291 -8402.2291 -8482.1726 -8482.1726 309.38977 309.38977 23500.335 23500.335 1759.9848 1759.9848 Loop time of 43.8249 on 1 procs for 1000 steps with 2000 atoms Performance: 1.971 ns/day, 12.174 hours/ns, 22.818 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 | 43.704 | 43.704 | 43.704 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024431 | 0.024431 | 0.024431 | 0.0 | 0.06 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.085574 | 0.085574 | 0.085574 | 0.0 | 0.20 Other | | 0.01042 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 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: 244506.0 ave 244506 max 244506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244506 Ave neighs/atom = 122.25300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.462089102346, Press = -0.845012588245053 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8402.2291 -8402.2291 -8482.1726 -8482.1726 309.38977 309.38977 23500.335 23500.335 1759.9848 1759.9848 79000 -8397.3493 -8397.3493 -8480.6256 -8480.6256 322.28773 322.28773 23530.309 23530.309 -65.758974 -65.758974 Loop time of 44.2331 on 1 procs for 1000 steps with 2000 atoms Performance: 1.953 ns/day, 12.287 hours/ns, 22.607 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.111 | 44.111 | 44.111 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024656 | 0.024656 | 0.024656 | 0.0 | 0.06 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.086809 | 0.086809 | 0.086809 | 0.0 | 0.20 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: 4139.00 ave 4139 max 4139 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: 245016.0 ave 245016 max 245016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245016 Ave neighs/atom = 122.50800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.472519435307, Press = -1.39625274853417 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8397.3493 -8397.3493 -8480.6256 -8480.6256 322.28773 322.28773 23530.309 23530.309 -65.758974 -65.758974 80000 -8403.0328 -8403.0328 -8482.5042 -8482.5042 307.56242 307.56242 23528.706 23528.706 -206.08736 -206.08736 Loop time of 43.823 on 1 procs for 1000 steps with 2000 atoms Performance: 1.972 ns/day, 12.173 hours/ns, 22.819 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.702 | 43.702 | 43.702 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024675 | 0.024675 | 0.024675 | 0.0 | 0.06 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.085792 | 0.085792 | 0.085792 | 0.0 | 0.20 Other | | 0.01043 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142.00 ave 4142 max 4142 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: 244554.0 ave 244554 max 244554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244554 Ave neighs/atom = 122.27700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.481943615143, Press = -0.944816575974559 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8403.0328 -8403.0328 -8482.5042 -8482.5042 307.56242 307.56242 23528.706 23528.706 -206.08736 -206.08736 81000 -8398.8882 -8398.8882 -8481.2456 -8481.2456 318.73156 318.73156 23523.009 23523.009 414.40913 414.40913 Loop time of 43.786 on 1 procs for 1000 steps with 2000 atoms Performance: 1.973 ns/day, 12.163 hours/ns, 22.838 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.665 | 43.665 | 43.665 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02453 | 0.02453 | 0.02453 | 0.0 | 0.06 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.086161 | 0.086161 | 0.086161 | 0.0 | 0.20 Other | | 0.01021 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 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: 244434.0 ave 244434 max 244434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244434 Ave neighs/atom = 122.21700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.456858595886, Press = -0.999863230490283 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8398.8882 -8398.8882 -8481.2456 -8481.2456 318.73156 318.73156 23523.009 23523.009 414.40913 414.40913 82000 -8402.7681 -8402.7681 -8481.904 -8481.904 306.26397 306.26397 23531.354 23531.354 -439.37054 -439.37054 Loop time of 43.7751 on 1 procs for 1000 steps with 2000 atoms Performance: 1.974 ns/day, 12.160 hours/ns, 22.844 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.654 | 43.654 | 43.654 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024501 | 0.024501 | 0.024501 | 0.0 | 0.06 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.086047 | 0.086047 | 0.086047 | 0.0 | 0.20 Other | | 0.01035 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4153.00 ave 4153 max 4153 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: 244454.0 ave 244454 max 244454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244454 Ave neighs/atom = 122.22700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.423868159216, Press = -2.07147906542065 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8402.7681 -8402.7681 -8481.904 -8481.904 306.26397 306.26397 23531.354 23531.354 -439.37054 -439.37054 83000 -8400.1866 -8400.1866 -8482.4608 -8482.4608 318.40958 318.40958 23538.574 23538.574 -964.56714 -964.56714 Loop time of 44.3359 on 1 procs for 1000 steps with 2000 atoms Performance: 1.949 ns/day, 12.316 hours/ns, 22.555 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.214 | 44.214 | 44.214 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024845 | 0.024845 | 0.024845 | 0.0 | 0.06 Output | 5.7e-05 | 5.7e-05 | 5.7e-05 | 0.0 | 0.00 Modify | 0.086724 | 0.086724 | 0.086724 | 0.0 | 0.20 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: 4136.00 ave 4136 max 4136 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: 244424.0 ave 244424 max 244424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244424 Ave neighs/atom = 122.21200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.428367486549, Press = -1.38301922545269 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8400.1866 -8400.1866 -8482.4608 -8482.4608 318.40958 318.40958 23538.574 23538.574 -964.56714 -964.56714 84000 -8403.2098 -8403.2098 -8481.4602 -8481.4602 302.83702 302.83702 23531.41 23531.41 -432.48136 -432.48136 Loop time of 43.5339 on 1 procs for 1000 steps with 2000 atoms Performance: 1.985 ns/day, 12.093 hours/ns, 22.971 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 | 43.413 | 43.413 | 43.413 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024641 | 0.024641 | 0.024641 | 0.0 | 0.06 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.085998 | 0.085998 | 0.085998 | 0.0 | 0.20 Other | | 0.01028 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146.00 ave 4146 max 4146 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: 244354.0 ave 244354 max 244354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244354 Ave neighs/atom = 122.17700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.431985688526, Press = -1.04442489574669 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8403.2098 -8403.2098 -8481.4602 -8481.4602 302.83702 302.83702 23531.41 23531.41 -432.48136 -432.48136 85000 -8399.7055 -8399.7055 -8480.7247 -8480.7247 313.55265 313.55265 23535.139 23535.139 -407.77876 -407.77876 Loop time of 44.2787 on 1 procs for 1000 steps with 2000 atoms Performance: 1.951 ns/day, 12.300 hours/ns, 22.584 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.156 | 44.156 | 44.156 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024841 | 0.024841 | 0.024841 | 0.0 | 0.06 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.08695 | 0.08695 | 0.08695 | 0.0 | 0.20 Other | | 0.01058 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4151.00 ave 4151 max 4151 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: 244398.0 ave 244398 max 244398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244398 Ave neighs/atom = 122.19900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.407635703391, Press = -0.612916164721242 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8399.7055 -8399.7055 -8480.7247 -8480.7247 313.55265 313.55265 23535.139 23535.139 -407.77876 -407.77876 86000 -8404.9022 -8404.9022 -8485.0144 -8485.0144 310.04232 310.04232 23537.222 23537.222 -1791.6922 -1791.6922 Loop time of 44.1017 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.250 hours/ns, 22.675 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.98 | 43.98 | 43.98 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024751 | 0.024751 | 0.024751 | 0.0 | 0.06 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.086668 | 0.086668 | 0.086668 | 0.0 | 0.20 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: 4143.00 ave 4143 max 4143 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: 244370.0 ave 244370 max 244370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244370 Ave neighs/atom = 122.18500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.388587664734, Press = -0.543616361305374 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8404.9022 -8404.9022 -8485.0144 -8485.0144 310.04232 310.04232 23537.222 23537.222 -1791.6922 -1791.6922 87000 -8398.9131 -8398.9131 -8480.0555 -8480.0555 314.0296 314.0296 23564.354 23564.354 -2434.5967 -2434.5967 Loop time of 43.7041 on 1 procs for 1000 steps with 2000 atoms Performance: 1.977 ns/day, 12.140 hours/ns, 22.881 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.583 | 43.583 | 43.583 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024719 | 0.024719 | 0.024719 | 0.0 | 0.06 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.086211 | 0.086211 | 0.086211 | 0.0 | 0.20 Other | | 0.01035 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142.00 ave 4142 max 4142 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: 244052.0 ave 244052 max 244052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244052 Ave neighs/atom = 122.02600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.364912191834, Press = -0.880997814254699 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8398.9131 -8398.9131 -8480.0555 -8480.0555 314.0296 314.0296 23564.354 23564.354 -2434.5967 -2434.5967 88000 -8403.3808 -8403.3808 -8482.0726 -8482.0726 304.54561 304.54561 23562.078 23562.078 -2864.6995 -2864.6995 Loop time of 43.7998 on 1 procs for 1000 steps with 2000 atoms Performance: 1.973 ns/day, 12.167 hours/ns, 22.831 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.679 | 43.679 | 43.679 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02467 | 0.02467 | 0.02467 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.086252 | 0.086252 | 0.086252 | 0.0 | 0.20 Other | | 0.01036 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145.00 ave 4145 max 4145 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: 243896.0 ave 243896 max 243896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243896 Ave neighs/atom = 121.94800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.329319972408, Press = -1.09734882453595 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8403.3808 -8403.3808 -8482.0726 -8482.0726 304.54561 304.54561 23562.078 23562.078 -2864.6995 -2864.6995 89000 -8399.4284 -8399.4284 -8480.597 -8480.597 314.13099 314.13099 23568.432 23568.432 -2757.3177 -2757.3177 Loop time of 43.5954 on 1 procs for 1000 steps with 2000 atoms Performance: 1.982 ns/day, 12.110 hours/ns, 22.938 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.475 | 43.475 | 43.475 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024399 | 0.024399 | 0.024399 | 0.0 | 0.06 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.085771 | 0.085771 | 0.085771 | 0.0 | 0.20 Other | | 0.01026 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146.00 ave 4146 max 4146 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: 243946.0 ave 243946 max 243946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243946 Ave neighs/atom = 121.97300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.328338130573, Press = -0.882247074724318 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8399.4284 -8399.4284 -8480.597 -8480.597 314.13099 314.13099 23568.432 23568.432 -2757.3177 -2757.3177 90000 -8401.804 -8401.804 -8482.6451 -8482.6451 312.86346 312.86346 23545.807 23545.807 -1646.3427 -1646.3427 Loop time of 43.7639 on 1 procs for 1000 steps with 2000 atoms Performance: 1.974 ns/day, 12.157 hours/ns, 22.850 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.643 | 43.643 | 43.643 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024503 | 0.024503 | 0.024503 | 0.0 | 0.06 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.085997 | 0.085997 | 0.085997 | 0.0 | 0.20 Other | | 0.01034 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135.00 ave 4135 max 4135 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: 243610.0 ave 243610 max 243610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243610 Ave neighs/atom = 121.80500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.339921190157, Press = -0.957705001381275 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8401.804 -8401.804 -8482.6451 -8482.6451 312.86346 312.86346 23545.807 23545.807 -1646.3427 -1646.3427 91000 -8397.6601 -8397.6601 -8479.7556 -8479.7556 317.71789 317.71789 23548.276 23548.276 -1146.2769 -1146.2769 Loop time of 44.3688 on 1 procs for 1000 steps with 2000 atoms Performance: 1.947 ns/day, 12.325 hours/ns, 22.538 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.247 | 44.247 | 44.247 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024677 | 0.024677 | 0.024677 | 0.0 | 0.06 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.086875 | 0.086875 | 0.086875 | 0.0 | 0.20 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: 4139.00 ave 4139 max 4139 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: 244090.0 ave 244090 max 244090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244090 Ave neighs/atom = 122.04500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.360673134547, Press = -0.781267329751887 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8397.6601 -8397.6601 -8479.7556 -8479.7556 317.71789 317.71789 23548.276 23548.276 -1146.2769 -1146.2769 92000 -8400.8289 -8400.8289 -8482.1885 -8482.1885 314.87 314.87 23520.946 23520.946 266.33594 266.33594 Loop time of 44.2927 on 1 procs for 1000 steps with 2000 atoms Performance: 1.951 ns/day, 12.304 hours/ns, 22.577 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.171 | 44.171 | 44.171 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024754 | 0.024754 | 0.024754 | 0.0 | 0.06 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.08662 | 0.08662 | 0.08662 | 0.0 | 0.20 Other | | 0.01036 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4151.00 ave 4151 max 4151 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: 244134.0 ave 244134 max 244134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244134 Ave neighs/atom = 122.06700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.358937493876, Press = -0.471769423557229 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8400.8289 -8400.8289 -8482.1885 -8482.1885 314.87 314.87 23520.946 23520.946 266.33594 266.33594 93000 -8399.5885 -8399.5885 -8480.8587 -8480.8587 314.5238 314.5238 23513.842 23513.842 1063.6439 1063.6439 Loop time of 44.3471 on 1 procs for 1000 steps with 2000 atoms Performance: 1.948 ns/day, 12.319 hours/ns, 22.549 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.225 | 44.225 | 44.225 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024628 | 0.024628 | 0.024628 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.086695 | 0.086695 | 0.086695 | 0.0 | 0.20 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: 4134.00 ave 4134 max 4134 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: 244588.0 ave 244588 max 244588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244588 Ave neighs/atom = 122.29400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.335984307197, Press = -0.545398127853012 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8399.5885 -8399.5885 -8480.8587 -8480.8587 314.5238 314.5238 23513.842 23513.842 1063.6439 1063.6439 94000 -8401.2316 -8401.2316 -8481.2495 -8481.2495 309.67769 309.67769 23473.02 23473.02 4147.253 4147.253 Loop time of 44.2598 on 1 procs for 1000 steps with 2000 atoms Performance: 1.952 ns/day, 12.294 hours/ns, 22.594 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.134 | 44.134 | 44.134 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024624 | 0.024624 | 0.024624 | 0.0 | 0.06 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.091154 | 0.091154 | 0.091154 | 0.0 | 0.21 Other | | 0.01047 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 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: 244734.0 ave 244734 max 244734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244734 Ave neighs/atom = 122.36700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.329698105677, Press = -1.35215872911831 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8401.2316 -8401.2316 -8481.2495 -8481.2495 309.67769 309.67769 23473.02 23473.02 4147.253 4147.253 95000 -8396.6287 -8396.6287 -8481.8376 -8481.8376 329.76734 329.76734 23517.801 23517.801 862.90709 862.90709 Loop time of 44.3729 on 1 procs for 1000 steps with 2000 atoms Performance: 1.947 ns/day, 12.326 hours/ns, 22.536 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.251 | 44.251 | 44.251 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024629 | 0.024629 | 0.024629 | 0.0 | 0.06 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.086637 | 0.086637 | 0.086637 | 0.0 | 0.20 Other | | 0.01044 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136.00 ave 4136 max 4136 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: 245370.0 ave 245370 max 245370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245370 Ave neighs/atom = 122.68500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.366608271589, Press = -1.06094175328898 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8396.6287 -8396.6287 -8481.8376 -8481.8376 329.76734 329.76734 23517.801 23517.801 862.90709 862.90709 96000 -8401.0269 -8401.0269 -8482.9634 -8482.9634 317.10262 317.10262 23525.044 23525.044 -236.96337 -236.96337 Loop time of 44.1618 on 1 procs for 1000 steps with 2000 atoms Performance: 1.956 ns/day, 12.267 hours/ns, 22.644 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.04 | 44.04 | 44.04 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024757 | 0.024757 | 0.024757 | 0.0 | 0.06 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.086307 | 0.086307 | 0.086307 | 0.0 | 0.20 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: 4146.00 ave 4146 max 4146 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: 244694.0 ave 244694 max 244694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244694 Ave neighs/atom = 122.34700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.371500860997, Press = -0.408148780512223 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8401.0269 -8401.0269 -8482.9634 -8482.9634 317.10262 317.10262 23525.044 23525.044 -236.96337 -236.96337 97000 -8405.2553 -8405.2553 -8484.4827 -8484.4827 306.6182 306.6182 23522.868 23522.868 -511.03338 -511.03338 Loop time of 43.8729 on 1 procs for 1000 steps with 2000 atoms Performance: 1.969 ns/day, 12.187 hours/ns, 22.793 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.751 | 43.751 | 43.751 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024728 | 0.024728 | 0.024728 | 0.0 | 0.06 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.086362 | 0.086362 | 0.086362 | 0.0 | 0.20 Other | | 0.01048 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149.00 ave 4149 max 4149 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: 244500.0 ave 244500 max 244500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244500 Ave neighs/atom = 122.25000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.352942353789, Press = -0.510459178313569 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8405.2553 -8405.2553 -8484.4827 -8484.4827 306.6182 306.6182 23522.868 23522.868 -511.03338 -511.03338 98000 -8400.2814 -8400.2814 -8479.6592 -8479.6592 307.20014 307.20014 23539.076 23539.076 -166.52285 -166.52285 Loop time of 43.3416 on 1 procs for 1000 steps with 2000 atoms Performance: 1.993 ns/day, 12.039 hours/ns, 23.073 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.222 | 43.222 | 43.222 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024442 | 0.024442 | 0.024442 | 0.0 | 0.06 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.085225 | 0.085225 | 0.085225 | 0.0 | 0.20 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: 4144.00 ave 4144 max 4144 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: 244582.0 ave 244582 max 244582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244582 Ave neighs/atom = 122.29100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.336523177395, Press = -0.798726908015079 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8400.2814 -8400.2814 -8479.6592 -8479.6592 307.20014 307.20014 23539.076 23539.076 -166.52285 -166.52285 99000 -8404.0522 -8404.0522 -8482.5429 -8482.5429 303.76711 303.76711 23544.874 23544.874 -1703.1291 -1703.1291 Loop time of 43.8262 on 1 procs for 1000 steps with 2000 atoms Performance: 1.971 ns/day, 12.174 hours/ns, 22.817 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 | 43.705 | 43.705 | 43.705 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024584 | 0.024584 | 0.024584 | 0.0 | 0.06 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.085948 | 0.085948 | 0.085948 | 0.0 | 0.20 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: 4149.00 ave 4149 max 4149 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: 244446.0 ave 244446 max 244446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244446 Ave neighs/atom = 122.22300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.293284231678, Press = -1.28089927279202 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8404.0522 -8404.0522 -8482.5429 -8482.5429 303.76711 303.76711 23544.874 23544.874 -1703.1291 -1703.1291 100000 -8401.6993 -8401.6993 -8481.8595 -8481.8595 310.22849 310.22849 23547.524 23547.524 -1680.6547 -1680.6547 Loop time of 43.582 on 1 procs for 1000 steps with 2000 atoms Performance: 1.982 ns/day, 12.106 hours/ns, 22.945 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.461 | 43.461 | 43.461 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024435 | 0.024435 | 0.024435 | 0.0 | 0.06 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.085868 | 0.085868 | 0.085868 | 0.0 | 0.20 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: 4141.00 ave 4141 max 4141 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: 244012.0 ave 244012 max 244012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244012 Ave neighs/atom = 122.00600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.292748473844, Press = -0.990677539162303 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8401.6993 -8401.6993 -8481.8595 -8481.8595 310.22849 310.22849 23547.524 23547.524 -1680.6547 -1680.6547 101000 -8400.55 -8400.55 -8480.6973 -8480.6973 310.17833 310.17833 23549.202 23549.202 -1304.1396 -1304.1396 Loop time of 42.7641 on 1 procs for 1000 steps with 2000 atoms Performance: 2.020 ns/day, 11.879 hours/ns, 23.384 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 | 42.645 | 42.645 | 42.645 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024149 | 0.024149 | 0.024149 | 0.0 | 0.06 Output | 2.56e-05 | 2.56e-05 | 2.56e-05 | 0.0 | 0.00 Modify | 0.084614 | 0.084614 | 0.084614 | 0.0 | 0.20 Other | | 0.01026 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139.00 ave 4139 max 4139 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: 244116.0 ave 244116 max 244116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244116 Ave neighs/atom = 122.05800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.264733056016, Press = -0.354970980487708 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8400.55 -8400.55 -8480.6973 -8480.6973 310.17833 310.17833 23549.202 23549.202 -1304.1396 -1304.1396 102000 -8402.9495 -8402.9495 -8483.1429 -8483.1429 310.35687 310.35687 23547.915 23547.915 -1905.3315 -1905.3315 Loop time of 44.3275 on 1 procs for 1000 steps with 2000 atoms Performance: 1.949 ns/day, 12.313 hours/ns, 22.559 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.206 | 44.206 | 44.206 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024585 | 0.024585 | 0.024585 | 0.0 | 0.06 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.086092 | 0.086092 | 0.086092 | 0.0 | 0.19 Other | | 0.01044 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143.00 ave 4143 max 4143 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: 244114.0 ave 244114 max 244114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244114 Ave neighs/atom = 122.05700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.249471366949, Press = -0.38705014543011 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.135 | 4.135 | 4.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8402.9495 -8402.9495 -8483.1429 -8483.1429 310.35687 310.35687 23547.915 23547.915 -1905.3315 -1905.3315 103000 -8398.0682 -8398.0682 -8480.3448 -8480.3448 318.41923 318.41923 23559.988 23559.988 -2016.0361 -2016.0361 Loop time of 58.9985 on 1 procs for 1000 steps with 2000 atoms Performance: 1.464 ns/day, 16.388 hours/ns, 16.950 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 | 58.865 | 58.865 | 58.865 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026615 | 0.026615 | 0.026615 | 0.0 | 0.05 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.089919 | 0.089919 | 0.089919 | 0.0 | 0.15 Other | | 0.01717 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4152.00 ave 4152 max 4152 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: 244054.0 ave 244054 max 244054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244054 Ave neighs/atom = 122.02700 Neighbor list builds = 0 Dangerous builds = 0 23528.578909638 LAMMPS calculation completed