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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636573 28.636573 28.636573) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000 seconds Initial system volume: 23483.5175609808 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8493.9171 -8493.9171 -8580 -8580 333.15 333.15 23483.518 23483.518 3915.3602 3915.3602 1000 -8403.2191 -8403.2191 -8485.7345 -8485.7345 319.34322 319.34322 23777.874 23777.874 -774.30946 -774.30946 Loop time of 26.6897 on 1 procs for 1000 steps with 2000 atoms Performance: 3.237 ns/day, 7.414 hours/ns, 37.468 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.533 | 26.533 | 26.533 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019907 | 0.019907 | 0.019907 | 0.0 | 0.07 Output | 5.88e-05 | 5.88e-05 | 5.88e-05 | 0.0 | 0.00 Modify | 0.12561 | 0.12561 | 0.12561 | 0.0 | 0.47 Other | | 0.01062 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8403.2191 -8403.2191 -8485.7345 -8485.7345 319.34322 319.34322 23777.874 23777.874 -774.30946 -774.30946 2000 -8404.1366 -8404.1366 -8488.8528 -8488.8528 327.86032 327.86032 23787.917 23787.917 -1855.3108 -1855.3108 Loop time of 27.189 on 1 procs for 1000 steps with 2000 atoms Performance: 3.178 ns/day, 7.553 hours/ns, 36.780 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.051 | 27.051 | 27.051 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022202 | 0.022202 | 0.022202 | 0.0 | 0.08 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.10534 | 0.10534 | 0.10534 | 0.0 | 0.39 Other | | 0.01045 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963.00 ave 2963 max 2963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116986.0 ave 116986 max 116986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116986 Ave neighs/atom = 58.493000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8404.1366 -8404.1366 -8488.8528 -8488.8528 327.86032 327.86032 23787.917 23787.917 -1855.3108 -1855.3108 3000 -8405.2295 -8405.2295 -8486.2363 -8486.2363 313.50468 313.50468 23742.799 23742.799 1602.1027 1602.1027 Loop time of 27.4432 on 1 procs for 1000 steps with 2000 atoms Performance: 3.148 ns/day, 7.623 hours/ns, 36.439 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.307 | 27.307 | 27.307 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019621 | 0.019621 | 0.019621 | 0.0 | 0.07 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.10557 | 0.10557 | 0.10557 | 0.0 | 0.38 Other | | 0.01073 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116824.0 ave 116824 max 116824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116824 Ave neighs/atom = 58.412000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8405.2295 -8405.2295 -8486.2363 -8486.2363 313.50468 313.50468 23742.799 23742.799 1602.1027 1602.1027 4000 -8402.7949 -8402.7949 -8491.5321 -8491.5321 343.42246 343.42246 23735.915 23735.915 1545.7965 1545.7965 Loop time of 28.0121 on 1 procs for 1000 steps with 2000 atoms Performance: 3.084 ns/day, 7.781 hours/ns, 35.699 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.82 | 27.82 | 27.82 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020073 | 0.020073 | 0.020073 | 0.0 | 0.07 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.16114 | 0.16114 | 0.16114 | 0.0 | 0.58 Other | | 0.01049 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2972.00 ave 2972 max 2972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116906.0 ave 116906 max 116906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116906 Ave neighs/atom = 58.453000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8402.7949 -8402.7949 -8491.5321 -8491.5321 343.42246 343.42246 23735.915 23735.915 1545.7965 1545.7965 5000 -8405.4713 -8405.4713 -8492.918 -8492.918 338.42746 338.42746 23775.81 23775.81 -1484.0279 -1484.0279 Loop time of 30.1732 on 1 procs for 1000 steps with 2000 atoms Performance: 2.863 ns/day, 8.381 hours/ns, 33.142 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.03 | 30.03 | 30.03 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021276 | 0.021276 | 0.021276 | 0.0 | 0.07 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.11118 | 0.11118 | 0.11118 | 0.0 | 0.37 Other | | 0.01093 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116884.0 ave 116884 max 116884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116884 Ave neighs/atom = 58.442000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.271763731063, Press = -406.186639384875 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8405.4713 -8405.4713 -8492.918 -8492.918 338.42746 338.42746 23775.81 23775.81 -1484.0279 -1484.0279 6000 -8403.0184 -8403.0184 -8490.2576 -8490.2576 337.62463 337.62463 23760.648 23760.648 -3.7148173 -3.7148173 Loop time of 25.669 on 1 procs for 1000 steps with 2000 atoms Performance: 3.366 ns/day, 7.130 hours/ns, 38.958 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.529 | 25.529 | 25.529 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019704 | 0.019704 | 0.019704 | 0.0 | 0.08 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.10977 | 0.10977 | 0.10977 | 0.0 | 0.43 Other | | 0.01048 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961.00 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116752.0 ave 116752 max 116752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116752 Ave neighs/atom = 58.376000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.794216061294, Press = 13.0057102591259 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8403.0184 -8403.0184 -8490.2576 -8490.2576 337.62463 337.62463 23760.648 23760.648 -3.7148173 -3.7148173 7000 -8404.0415 -8404.0415 -8490.7759 -8490.7759 335.67114 335.67114 23763.668 23763.668 -354.90252 -354.90252 Loop time of 26.2129 on 1 procs for 1000 steps with 2000 atoms Performance: 3.296 ns/day, 7.281 hours/ns, 38.149 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.093 | 26.093 | 26.093 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019682 | 0.019682 | 0.019682 | 0.0 | 0.08 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.089136 | 0.089136 | 0.089136 | 0.0 | 0.34 Other | | 0.01061 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962.00 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116794.0 ave 116794 max 116794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116794 Ave neighs/atom = 58.397000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874100227255, Press = -16.3591272328663 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8404.0415 -8404.0415 -8490.7759 -8490.7759 335.67114 335.67114 23763.668 23763.668 -354.90252 -354.90252 8000 -8401.1428 -8401.1428 -8488.6013 -8488.6013 338.47347 338.47347 23787.589 23787.589 -1671.7471 -1671.7471 Loop time of 25.9126 on 1 procs for 1000 steps with 2000 atoms Performance: 3.334 ns/day, 7.198 hours/ns, 38.591 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.757 | 25.757 | 25.757 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01995 | 0.01995 | 0.01995 | 0.0 | 0.08 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.12516 | 0.12516 | 0.12516 | 0.0 | 0.48 Other | | 0.0106 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962.00 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116828.0 ave 116828 max 116828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116828 Ave neighs/atom = 58.414000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883625912573, Press = 7.39981665763982 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8401.1428 -8401.1428 -8488.6013 -8488.6013 338.47347 338.47347 23787.589 23787.589 -1671.7471 -1671.7471 9000 -8405.1185 -8405.1185 -8487.9676 -8487.9676 320.63474 320.63474 23733.829 23733.829 2104.7604 2104.7604 Loop time of 24.9256 on 1 procs for 1000 steps with 2000 atoms Performance: 3.466 ns/day, 6.924 hours/ns, 40.119 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 | 24.798 | 24.798 | 24.798 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019757 | 0.019757 | 0.019757 | 0.0 | 0.08 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.0972 | 0.0972 | 0.0972 | 0.0 | 0.39 Other | | 0.01049 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954.00 ave 2954 max 2954 minin Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116512.0 ave 116512 max 116512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116512 Ave neighs/atom = 58.256000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.479868965704, Press = 4.92666972102141 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8447.4355 -8447.4355 -8511.4557 -8511.4557 247.7646 247.7646 23655.784 23655.784 2588.1833 2588.1833 10000 -8448.4826 -8448.4826 -8513.1318 -8513.1318 250.19927 250.19927 23705.664 23705.664 -1222.5738 -1222.5738 Loop time of 26.8961 on 1 procs for 1000 steps with 2000 atoms Performance: 3.212 ns/day, 7.471 hours/ns, 37.180 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.775 | 26.775 | 26.775 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019521 | 0.019521 | 0.019521 | 0.0 | 0.07 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.090376 | 0.090376 | 0.090376 | 0.0 | 0.34 Other | | 0.01064 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948.00 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116620.0 ave 116620 max 116620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116620 Ave neighs/atom = 58.310000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.821112315731, Press = -9.32857239653752 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8448.4826 -8448.4826 -8513.1318 -8513.1318 250.19927 250.19927 23705.664 23705.664 -1222.5738 -1222.5738 11000 -8445.3603 -8445.3603 -8512.5938 -8512.5938 260.20057 260.20057 23689.792 23689.792 98.945002 98.945002 Loop time of 28.4275 on 1 procs for 1000 steps with 2000 atoms Performance: 3.039 ns/day, 7.897 hours/ns, 35.177 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.245 | 28.245 | 28.245 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020352 | 0.020352 | 0.020352 | 0.0 | 0.07 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.13176 | 0.13176 | 0.13176 | 0.0 | 0.46 Other | | 0.03064 | | | 0.11 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116530.0 ave 116530 max 116530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116530 Ave neighs/atom = 58.265000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.405729785452, Press = 7.51235473962149 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8445.3603 -8445.3603 -8512.5938 -8512.5938 260.20057 260.20057 23689.792 23689.792 98.945002 98.945002 12000 -8449.0834 -8449.0834 -8514.3185 -8514.3185 252.46642 252.46642 23671.92 23671.92 993.67356 993.67356 Loop time of 24.0991 on 1 procs for 1000 steps with 2000 atoms Performance: 3.585 ns/day, 6.694 hours/ns, 41.495 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 | 23.978 | 23.978 | 23.978 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020827 | 0.020827 | 0.020827 | 0.0 | 0.09 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.089953 | 0.089953 | 0.089953 | 0.0 | 0.37 Other | | 0.01079 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950.00 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116578.0 ave 116578 max 116578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116578 Ave neighs/atom = 58.289000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.518664707431, Press = -7.93815133967848 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8449.0834 -8449.0834 -8514.3185 -8514.3185 252.46642 252.46642 23671.92 23671.92 993.67356 993.67356 13000 -8445.6636 -8445.6636 -8510.4904 -8510.4904 250.88643 250.88643 23705.798 23705.798 -798.19823 -798.19823 Loop time of 24.4232 on 1 procs for 1000 steps with 2000 atoms Performance: 3.538 ns/day, 6.784 hours/ns, 40.945 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.302 | 24.302 | 24.302 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021977 | 0.021977 | 0.021977 | 0.0 | 0.09 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.089126 | 0.089126 | 0.089126 | 0.0 | 0.36 Other | | 0.01041 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954.00 ave 2954 max 2954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116568.0 ave 116568 max 116568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116568 Ave neighs/atom = 58.284000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.455217828959, Press = 0.897256906304892 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8445.6636 -8445.6636 -8510.4904 -8510.4904 250.88643 250.88643 23705.798 23705.798 -798.19823 -798.19823 14000 -8446.8417 -8446.8417 -8512.1341 -8512.1341 252.68846 252.68846 23686.188 23686.188 272.71196 272.71196 Loop time of 24.3847 on 1 procs for 1000 steps with 2000 atoms Performance: 3.543 ns/day, 6.774 hours/ns, 41.009 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 | 24.234 | 24.234 | 24.234 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019486 | 0.019486 | 0.019486 | 0.0 | 0.08 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.12003 | 0.12003 | 0.12003 | 0.0 | 0.49 Other | | 0.01064 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954.00 ave 2954 max 2954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116622.0 ave 116622 max 116622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116622 Ave neighs/atom = 58.311000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.576096335476, Press = -0.327309557470921 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8446.8417 -8446.8417 -8512.1341 -8512.1341 252.68846 252.68846 23686.188 23686.188 272.71196 272.71196 15000 -8450.9615 -8450.9615 -8515.2608 -8515.2608 248.84501 248.84501 23684.817 23684.817 -188.82811 -188.82811 Loop time of 23.326 on 1 procs for 1000 steps with 2000 atoms Performance: 3.704 ns/day, 6.479 hours/ns, 42.871 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.207 | 23.207 | 23.207 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0194 | 0.0194 | 0.0194 | 0.0 | 0.08 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.089401 | 0.089401 | 0.089401 | 0.0 | 0.38 Other | | 0.01064 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949.00 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116590.0 ave 116590 max 116590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116590 Ave neighs/atom = 58.295000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.467822067323, Press = -2.79817295395062 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8450.9615 -8450.9615 -8515.2608 -8515.2608 248.84501 248.84501 23684.817 23684.817 -188.82811 -188.82811 16000 -8447.2719 -8447.2719 -8512.7939 -8512.7939 253.57679 253.57679 23692.882 23692.882 -201.88811 -201.88811 Loop time of 25.0741 on 1 procs for 1000 steps with 2000 atoms Performance: 3.446 ns/day, 6.965 hours/ns, 39.882 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.951 | 24.951 | 24.951 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019765 | 0.019765 | 0.019765 | 0.0 | 0.08 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.093016 | 0.093016 | 0.093016 | 0.0 | 0.37 Other | | 0.01068 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944.00 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116514.0 ave 116514 max 116514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116514 Ave neighs/atom = 58.257000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.49617075018, Press = 1.51682945077132 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8447.2719 -8447.2719 -8512.7939 -8512.7939 253.57679 253.57679 23692.882 23692.882 -201.88811 -201.88811 17000 -8444.0144 -8444.0144 -8510.0857 -8510.0857 255.7027 255.7027 23661.818 23661.818 2495.9787 2495.9787 Loop time of 24.2106 on 1 procs for 1000 steps with 2000 atoms Performance: 3.569 ns/day, 6.725 hours/ns, 41.304 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 | 24.091 | 24.091 | 24.091 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019574 | 0.019574 | 0.019574 | 0.0 | 0.08 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.089839 | 0.089839 | 0.089839 | 0.0 | 0.37 Other | | 0.01061 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948.00 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116604.0 ave 116604 max 116604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116604 Ave neighs/atom = 58.302000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.611861798205, Press = -4.36997146523691 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8444.0144 -8444.0144 -8510.0857 -8510.0857 255.7027 255.7027 23661.818 23661.818 2495.9787 2495.9787 18000 -8447.3851 -8447.3851 -8512.1506 -8512.1506 250.64933 250.64933 23730.433 23730.433 -2784.6885 -2784.6885 Loop time of 23.9227 on 1 procs for 1000 steps with 2000 atoms Performance: 3.612 ns/day, 6.645 hours/ns, 41.801 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 | 23.77 | 23.77 | 23.77 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019649 | 0.019649 | 0.019649 | 0.0 | 0.08 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.12233 | 0.12233 | 0.12233 | 0.0 | 0.51 Other | | 0.01051 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958.00 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116654.0 ave 116654 max 116654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116654 Ave neighs/atom = 58.327000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.703864791246, Press = 3.50962493533931 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8435.1307 -8435.1307 -8507.1204 -8507.1204 278.60741 278.60741 23714.894 23714.894 -458.79253 -458.79253 19000 -8437.2549 -8437.2549 -8507.3118 -8507.3118 271.12711 271.12711 23729.011 23729.011 -1516.7596 -1516.7596 Loop time of 24.7979 on 1 procs for 1000 steps with 2000 atoms Performance: 3.484 ns/day, 6.888 hours/ns, 40.326 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 | 24.669 | 24.669 | 24.669 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019571 | 0.019571 | 0.019571 | 0.0 | 0.08 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.099114 | 0.099114 | 0.099114 | 0.0 | 0.40 Other | | 0.0105 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966.00 ave 2966 max 2966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116610.0 ave 116610 max 116610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116610 Ave neighs/atom = 58.305000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.843104091503, Press = -2.85755134188882 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8437.2549 -8437.2549 -8507.3118 -8507.3118 271.12711 271.12711 23729.011 23729.011 -1516.7596 -1516.7596 20000 -8435.829 -8435.829 -8506.5738 -8506.5738 273.78983 273.78983 23697.336 23697.336 935.88176 935.88176 Loop time of 22.519 on 1 procs for 1000 steps with 2000 atoms Performance: 3.837 ns/day, 6.255 hours/ns, 44.407 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.399 | 22.399 | 22.399 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019435 | 0.019435 | 0.019435 | 0.0 | 0.09 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.089714 | 0.089714 | 0.089714 | 0.0 | 0.40 Other | | 0.01055 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116608.0 ave 116608 max 116608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116608 Ave neighs/atom = 58.304000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.818021093362, Press = -1.95283175262037 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8435.829 -8435.829 -8506.5738 -8506.5738 273.78983 273.78983 23697.336 23697.336 935.88176 935.88176 21000 -8440.1689 -8440.1689 -8508.0794 -8508.0794 262.82064 262.82064 772.562 23772.562 -758.54431 -758.54431 Loop time of 21.9954 on 1 procs for 1000 steps with 2000 atoms Performance: 3.928 ns/day, 6.110 hours/ns, 45.464 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.876 | 21.876 | 21.876 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019482 | 0.019482 | 0.019482 | 0.0 | 0.09 Output | 4.95e-05 | 4.95e-05 | 4.95e-05 | 0.0 | 0.00 Modify | 0.08936 | 0.08936 | 0.08936 | 0.0 | 0.41 Other | | 0.01041 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967.00 ave 2967 max 2967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116956.0 ave 116956 max 116956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116956 Ave neighs/atom = 58.478000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.152600025255, Press = -2.5527269373935 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8404.8347 -8404.8347 -8489.585 -8489.585 327.99251 327.99251 23772.562 23772.562 -758.54431 -758.54431 22000 -8402.6131 -8402.6131 -8490.3726 -8490.3726 339.63816 339.63816 23778.614 23778.614 -1178.3673 -1178.3673 Loop time of 22.6199 on 1 procs for 1000 steps with 2000 atoms Performance: 3.820 ns/day, 6.283 hours/ns, 44.209 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.5 | 22.5 | 22.5 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020603 | 0.020603 | 0.020603 | 0.0 | 0.09 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.089364 | 0.089364 | 0.089364 | 0.0 | 0.40 Other | | 0.01038 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2972.00 ave 2972 max 2972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116888.0 ave 116888 max 116888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116888 Ave neighs/atom = 58.444000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.076148761282, Press = 2.12456163723231 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8402.6131 -8402.6131 -8490.3726 -8490.3726 339.63816 339.63816 23778.614 23778.614 -1178.3673 -1178.3673 23000 -8407.0689 -8407.0689 -8492.7203 -8492.7203 331.47994 331.47994 23720.649 23720.649 2342.758 2342.758 Loop time of 22.6519 on 1 procs for 1000 steps with 2000 atoms Performance: 3.814 ns/day, 6.292 hours/ns, 44.146 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 | 22.531 | 22.531 | 22.531 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019791 | 0.019791 | 0.019791 | 0.0 | 0.09 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.090089 | 0.090089 | 0.090089 | 0.0 | 0.40 Other | | 0.01049 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953.00 ave 2953 max 2953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116784.0 ave 116784 max 116784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116784 Ave neighs/atom = 58.392000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.958064259977, Press = 0.675475297265946 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8407.0689 -8407.0689 -8492.7203 -8492.7203 331.47994 331.47994 23720.649 23720.649 2342.758 2342.758 24000 -8402.5982 -8402.5982 -8488.1003 -8488.1003 330.90195 330.90195 23768.88 23768.88 -282.96096 -282.96096 Loop time of 22.3722 on 1 procs for 1000 steps with 2000 atoms Performance: 3.862 ns/day, 6.215 hours/ns, 44.698 timesteps/s 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.252 | 22.252 | 22.252 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019727 | 0.019727 | 0.019727 | 0.0 | 0.09 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.089825 | 0.089825 | 0.089825 | 0.0 | 0.40 Other | | 0.01049 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2969.00 ave 2969 max 2969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116848.0 ave 116848 max 116848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116848 Ave neighs/atom = 58.424000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.913910233086, Press = -5.00732848928544 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8402.5982 -8402.5982 -8488.1003 -8488.1003 330.90195 330.90195 23768.88 23768.88 -282.96096 -282.96096 25000 -8404.4368 -8404.4368 -8489.2644 -8489.2644 328.29126 328.29126 23796.467 23796.467 -2362.3155 -2362.3155 Loop time of 22.2713 on 1 procs for 1000 steps with 2000 atoms Performance: 3.879 ns/day, 6.186 hours/ns, 44.901 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.152 | 22.152 | 22.152 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019549 | 0.019549 | 0.019549 | 0.0 | 0.09 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.089505 | 0.089505 | 0.089505 | 0.0 | 0.40 Other | | 0.01047 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958.00 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116812.0 ave 116812 max 116812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116812 Ave neighs/atom = 58.406000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.911363456709, Press = 1.25202303607374 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8404.4368 -8404.4368 -8489.2644 -8489.2644 328.29126 328.29126 23796.467 23796.467 -2362.3155 -2362.3155 26000 -8398.4938 -8398.4938 -8488.1106 -8488.1106 346.826 346.826 23754.471 23754.471 924.59415 924.59415 Loop time of 22.1372 on 1 procs for 1000 steps with 2000 atoms Performance: 3.903 ns/day, 6.149 hours/ns, 45.173 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.017 | 22.017 | 22.017 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019587 | 0.019587 | 0.019587 | 0.0 | 0.09 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.089551 | 0.089551 | 0.089551 | 0.0 | 0.40 Other | | 0.01053 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956.00 ave 2956 max 2956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116798.0 ave 116798 max 116798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116798 Ave neighs/atom = 58.399000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.04817186893, Press = 2.27648869250478 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8398.4938 -8398.4938 -8488.1106 -8488.1106 346.826 346.826 23754.471 23754.471 924.59415 924.59415 27000 -8405.592 -8405.592 -8490.448 -8490.448 328.40149 328.40149 23737.628 23737.628 1459.1314 1459.1314 Loop time of 22.0938 on 1 procs for 1000 steps with 2000 atoms Performance: 3.911 ns/day, 6.137 hours/ns, 45.261 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.968 | 21.968 | 21.968 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019574 | 0.019574 | 0.019574 | 0.0 | 0.09 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.096235 | 0.096235 | 0.096235 | 0.0 | 0.44 Other | | 0.01047 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2970.00 ave 2970 max 2970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116898.0 ave 116898 max 116898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116898 Ave neighs/atom = 58.449000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.123589011592, Press = -1.49028835441863 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8405.592 -8405.592 -8490.448 -8490.448 328.40149 328.40149 23737.628 23737.628 1459.1314 1459.1314 28000 -8402.5913 -8402.5913 -8487.7091 -8487.7091 329.41471 329.41471 23765.164 23765.164 -10.657553 -10.657553 Loop time of 22.0153 on 1 procs for 1000 steps with 2000 atoms Performance: 3.925 ns/day, 6.115 hours/ns, 45.423 timesteps/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.875 | 21.875 | 21.875 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019553 | 0.019553 | 0.019553 | 0.0 | 0.09 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.11018 | 0.11018 | 0.11018 | 0.0 | 0.50 Other | | 0.01052 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966.00 ave 2966 max 2966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116956.0 ave 116956 max 116956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116956 Ave neighs/atom = 58.478000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.097850306634, Press = -0.827923890815721 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8402.5913 -8402.5913 -8487.7091 -8487.7091 329.41471 329.41471 23765.164 23765.164 -10.657553 -10.657553 29000 -8405.0892 -8405.0892 -8489.5273 -8489.5273 326.78417 326.78417 23753.893 23753.893 549.50042 549.50042 Loop time of 21.2807 on 1 procs for 1000 steps with 2000 atoms Performance: 4.060 ns/day, 5.911 hours/ns, 46.991 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 | 21.161 | 21.161 | 21.161 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019576 | 0.019576 | 0.019576 | 0.0 | 0.09 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.089555 | 0.089555 | 0.089555 | 0.0 | 0.42 Other | | 0.01047 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963.00 ave 2963 max 2963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116934.0 ave 116934 max 116934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116934 Ave neighs/atom = 58.467000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.060617625039, Press = -0.84632150948311 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8405.0892 -8405.0892 -8489.5273 -8489.5273 326.78417 326.78417 23753.893 23753.893 549.50042 549.50042 30000 -8403.6284 -8403.6284 -8490.9687 -8490.9687 338.01602 338.01602 23769.82 23769.82 -824.11388 -824.11388 Loop time of 21.3743 on 1 procs for 1000 steps with 2000 atoms Performance: 4.042 ns/day, 5.937 hours/ns, 46.785 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 | 21.255 | 21.255 | 21.255 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019533 | 0.019533 | 0.019533 | 0.0 | 0.09 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.089299 | 0.089299 | 0.089299 | 0.0 | 0.42 Other | | 0.01032 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967.00 ave 2967 max 2967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116804.0 ave 116804 max 116804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116804 Ave neighs/atom = 58.402000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.022636930039, Press = -0.821745990924922 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8403.6284 -8403.6284 -8490.9687 -8490.9687 338.01602 338.01602 23769.82 23769.82 -824.11388 -824.11388 31000 -8401.3793 -8401.3793 -8486.7776 -8486.7776 330.50056 330.50056 23781.091 23781.091 -855.73499 -855.73499 Loop time of 21.6009 on 1 procs for 1000 steps with 2000 atoms Performance: 4.000 ns/day, 6.000 hours/ns, 46.294 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 | 21.472 | 21.472 | 21.472 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019211 | 0.019211 | 0.019211 | 0.0 | 0.09 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.099417 | 0.099417 | 0.099417 | 0.0 | 0.46 Other | | 0.01044 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116876.0 ave 116876 max 116876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116876 Ave neighs/atom = 58.438000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.014603291372, Press = 0.459028725757695 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8401.3793 -8401.3793 -8486.7776 -8486.7776 330.50056 330.50056 23781.091 23781.091 -855.73499 -855.73499 32000 -8404.9144 -8404.9144 -8492.1166 -8492.1166 337.48148 337.48148 23734.08 23734.08 1555.094 1555.094 Loop time of 21.4338 on 1 procs for 1000 steps with 2000 atoms Performance: 4.031 ns/day, 5.954 hours/ns, 46.655 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.312 | 21.312 | 21.312 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019632 | 0.019632 | 0.019632 | 0.0 | 0.09 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.091946 | 0.091946 | 0.091946 | 0.0 | 0.43 Other | | 0.01038 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2969.00 ave 2969 max 2969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116824.0 ave 116824 max 116824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116824 Ave neighs/atom = 58.412000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.013828993808, Press = 1.02684183155544 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8404.9144 -8404.9144 -8492.1166 -8492.1166 337.48148 337.48148 23734.08 23734.08 1555.094 1555.094 33000 -8399.6436 -8399.6436 -8487.2864 -8487.2864 339.18677 339.18677 23741.359 23741.359 1904.1364 1904.1364 Loop time of 21.669 on 1 procs for 1000 steps with 2000 atoms Performance: 3.987 ns/day, 6.019 hours/ns, 46.149 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 | 21.55 | 21.55 | 21.55 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019637 | 0.019637 | 0.019637 | 0.0 | 0.09 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.089219 | 0.089219 | 0.089219 | 0.0 | 0.41 Other | | 0.01049 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2978.00 ave 2978 max 2978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116862.0 ave 116862 max 116862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116862 Ave neighs/atom = 58.431000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.060181963502, Press = -2.18578566270732 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8399.6436 -8399.6436 -8487.2864 -8487.2864 339.18677 339.18677 23741.359 23741.359 1904.1364 1904.1364 34000 -8405.8048 -8405.8048 -8490.5556 -8490.5556 327.9945 327.9945 23794.639 23794.639 -2551.5616 -2551.5616 Loop time of 21.4054 on 1 procs for 1000 steps with 2000 atoms Performance: 4.036 ns/day, 5.946 hours/ns, 46.717 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 | 21.284 | 21.284 | 21.284 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019573 | 0.019573 | 0.019573 | 0.0 | 0.09 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.090577 | 0.090577 | 0.090577 | 0.0 | 0.42 Other | | 0.01136 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2978.00 ave 2978 max 2978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116974.0 ave 116974 max 116974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116974 Ave neighs/atom = 58.487000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.152154776258, Press = -2.89810692731073 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8405.8048 -8405.8048 -8490.5556 -8490.5556 327.9945 327.9945 23794.639 23794.639 -2551.5616 -2551.5616 35000 -8402.9706 -8402.9706 -8489.5608 -8489.5608 335.11285 335.11285 23792.099 23792.099 -2162.8172 -2162.8172 Loop time of 21.3542 on 1 procs for 1000 steps with 2000 atoms Performance: 4.046 ns/day, 5.932 hours/ns, 46.829 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 | 21.236 | 21.236 | 21.236 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019359 | 0.019359 | 0.019359 | 0.0 | 0.09 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.088725 | 0.088725 | 0.088725 | 0.0 | 0.42 Other | | 0.01036 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960.00 ave 2960 max 2960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116800.0 ave 116800 max 116800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116800 Ave neighs/atom = 58.400000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.134501083114, Press = 2.45780931005377 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8402.9706 -8402.9706 -8489.5608 -8489.5608 335.11285 335.11285 23792.099 23792.099 -2162.8172 -2162.8172 36000 -8408.0784 -8408.0784 -8492.737 -8492.737 327.63756 327.63756 23722.894 23722.894 2148.0608 2148.0608 Loop time of 21.3686 on 1 procs for 1000 steps with 2000 atoms Performance: 4.043 ns/day, 5.936 hours/ns, 46.798 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 | 21.25 | 21.25 | 21.25 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019464 | 0.019464 | 0.019464 | 0.0 | 0.09 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.089224 | 0.089224 | 0.089224 | 0.0 | 0.42 Other | | 0.01039 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2972.00 ave 2972 max 2972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116858.0 ave 116858 max 116858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116858 Ave neighs/atom = 58.429000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.027732961796, Press = 0.243881080774256 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8408.0784 -8408.0784 -8492.737 -8492.737 327.63756 327.63756 23722.894 23722.894 2148.0608 2148.0608 37000 -8405.4734 -8405.4734 -8488.7176 -8488.7176 322.16342 322.16342 23758.801 23758.801 211.97718 211.97718 Loop time of 21.1429 on 1 procs for 1000 steps with 2000 atoms Performance: 4.086 ns/day, 5.873 hours hours/ns, 46.971 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 | 21.171 | 21.171 | 21.171 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0192 | 0.0192 | 0.0192 | 0.0 | 0.09 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.088964 | 0.088964 | 0.088964 | 0.0 | 0.42 Other | | 0.01035 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963.00 ave 2963 max 2963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116664.0 ave 116664 max 116664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116664 Ave neighs/atom = 58.332000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.651344017469, Press = -1.19960832531852 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8437.5593 -8437.5593 -8506.9816 -8506.9816 268.67129 268.67129 23742.17 23742.17 -2566.7592 -2566.7592 38000 -8434.2982 -8434.2982 -8504.7411 -8504.7411 272.62124 272.62124 23691.906 23691.906 1469.4238 1469.4238 Loop time of 21.6489 on 1 procs for 1000 steps with 2000 atoms Performance: 3.991 ns/day, 6.014 hours/ns, 46.192 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 | 21.526 | 21.526 | 21.526 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019569 | 0.019569 | 0.019569 | 0.0 | 0.09 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.092721 | 0.092721 | 0.092721 | 0.0 | 0.43 Other | | 0.01043 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958.00 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116616.0 ave 116616 max 116616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116616 Ave neighs/atom = 58.308000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.6769338813, Press = -3.08668930363936 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8434.2982 -8434.2982 -8504.7411 -8504.7411 272.62124 272.62124 23691.906 23691.906 1469.4238 1469.4238 39000 -8437.303 -8437.303 -8507.414 -8507.414 271.33693 271.33693 23689.303 23689.303 1206.1485 1206.1485 Loop time of 20.5416 on 1 procs for 1000 steps with 2000 atoms Performance: 4.206 ns/day, 5.706 hours/ns, 48.682 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 | 20.425 | 20.425 | 20.425 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018764 | 0.018764 | 0.018764 | 0.0 | 0.09 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.087616 | 0.087616 | 0.087616 | 0.0 | 0.43 Other | | 0.01006 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116704.0 ave 116704 max 116704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116704 Ave neighs/atom = 58.352000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.749817418475, Press = 0.372687813943136 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8437.303 -8437.303 -8507.414 -8507.414 271.33693 271.33693 23689.303 23689.303 1206.1485 1206.1485 40000 -8435.7767 -8435.7767 -8506.0402 -8506.0402 271.92687 271.92687 23717.463 23717.463 -593.48923 -593.48923 Loop time of 20.6802 on 1 procs for 1000 steps with 2000 atoms Performance: 4.178 ns/day, 5.745 hours/ns, 48.355 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 | 20.563 | 20.563 | 20.563 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018764 | 0.018764 | 0.018764 | 0.0 | 0.09 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.088173 | 0.088173 | 0.088173 | 0.0 | 0.43 Other | | 0.0102 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116660.0 ave 116660 max 116660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116660 Ave neighs/atom = 58.330000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.786226264376, Press = -0.912681552613064 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8435.7767 -8435.7767 -8506.0402 -8506.0402 271.92687 271.92687 23717.463 23717.463 -593.48923 -593.48923 41000 -8435.7206 -8435.7206 -8505.6504 -8505.6504 270.63555 270.63555 23707.37 23707.37 274.26146 274.26146 Loop time of 20.5443 on 1 procs for 1000 steps with 2000 atoms Performance: 4.206 ns/day, 5.707 hours/ns, 48.675 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 | 20.428 | 20.428 | 20.428 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01856 | 0.01856 | 0.01856 | 0.0 | 0.09 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.08735 | 0.08735 | 0.08735 | 0.0 | 0.43 Other | | 0.01007 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2942.00 ave 2942 max 2942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116632.0 ave 116632 max 116632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116632 Ave neighs/atom = 58.316000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.730912468011, Press = -1.7228580694296 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8435.7206 -8435.7206 -8505.6504 -8505.6504 270.63555 270.63555 23707.37 23707.37 274.26146 274.26146 42000 -8437.4155 -8437.4155 -8507.6487 -8507.6487 271.80996 271.80996 23686.917 23686.917 1368.3861 1368.3861 Loop time of 20.4732 on 1 procs for 1000 steps with 2000 atoms Performance: 4.220 ns/day, 5.687 hours/ns, 48.844 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 | 20.357 | 20.357 | 20.357 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018472 | 0.018472 | 0.018472 | 0.0 | 0.09 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.087936 | 0.087936 | 0.087936 | 0.0 | 0.43 Other | | 0.0101 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946.00 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116628.0 ave 116628 max 116628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116628 Ave neighs/atom = 58.314000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.712320001474, Press = -0.384324232546001 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8437.4155 -8437.4155 -8507.6487 -8507.6487 271.80996 271.80996 23686.917 23686.917 1368.3861 1368.3861 43000 -8436.3201 -8436.3201 -8504.6761 -8504.6761 264.54503 264.54503 23753.81 23753.81 -2788.3318 -2788.3318 Loop time of 20.5816 on 1 procs for 1000 steps with 2000 atoms Performance: 4.198 ns/day, 5.717 hours/ns, 48.587 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 | 20.464 | 20.464 | 20.464 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018902 | 0.018902 | 0.018902 | 0.0 | 0.09 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.088007 | 0.088007 | 0.088007 | 0.0 | 0.43 Other | | 0.01019 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960.00 ave 2960 max 2960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116610.0 ave 116610 max 116610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116610 Ave neighs/atom = 58.305000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.679994597109, Press = 0.490658802923933 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8436.3201 -8436.3201 -8504.6761 -8504.6761 264.54503 264.54503 23753.81 23753.81 -2788.3318 -2788.3318 44000 -8437.2777 -8437.2777 -8507.0823 -8507.0823 270.15095 270.15095 23715.991 23715.991 -637.20913 -637.20913 Loop time of 20.5862 on 1 procs for 1000 steps with 2000 atoms Performance: 4.197 ns/day, 5.718 hours/ns, 48.576 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 | 20.468 | 20.468 | 20.468 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018857 | 0.018857 | 0.018857 | 0.0 | 0.09 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.088695 | 0.088695 | 0.088695 | 0.0 | 0.43 Other | | 0.01024 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966.00 ave 2966 max 2966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116646.0 ave 116646 max 116646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116646 Ave neighs/atom = 58.323000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.694998465134, Press = -3.03964355922222 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8437.2777 -8437.2777 -8507.0823 -8507.0823 270.15095 270.15095 23715.991 23715.991 -637.20913 -637.20913 45000 -8433.3463 -8433.3463 -8507.3908 -8507.3908 286.55982 286.55982 23691.41 23691.41 1193.6723 1193.6723 Loop time of 20.3788 on 1 procs for 1000 steps with 2000 atoms Performance: 4.240 ns/day, 5.661 hours/ns, 49.071 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 | 20.263 | 20.263 | 20.263 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018662 | 0.018662 | 0.018662 | 0.0 | 0.09 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.087082 | 0.087082 | 0.087082 | 0.0 | 0.43 Other | | 0.01012 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965.00 ave 2965 max 2965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116552.0 ave 116552 max 116552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116552 Ave neighs/atom = 58.276000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.671644871924, Press = -0.559817793658682 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8433.3463 -8433.3463 -8507.3908 -8507.3908 286.55982 286.55982 23691.41 23691.41 1193.6723 1193.6723 46000 -8437.2697 -8437.2697 -8506.6996 -8506.6996 268.70088 268.70088 23714.018 23714.018 -482.11425 -482.11425 Loop time of 20.5181 on 1 procs for 1000 steps with 2000 atoms Performance: 4.211 ns/day, 5.699 hours/ns, 48.737 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.402 | 20.402 | 20.402 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018852 | 0.018852 | 0.018852 | 0.0 | 0.09 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.087391 | 0.087391 | 0.087391 | 0.0 | 0.43 Other | | 0.01007 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958.00 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116608.0 ave 116608 max 116608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116608 Ave neighs/atom = 58.304000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.711345234578, Press = 0.0650317027582249 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8437.2697 -8437.2697 -8506.6996 -8506.6996 268.70088 268.70088 23714.018 23714.018 -482.11425 -482.11425 47000 -8435.9209 -8435.9209 -8506.373 -8506.373 272.65697 272.65697 23727.741 23727.741 -1328.247 -1328.247 Loop time of 20.6623 on 1 procs for 1000 steps with 2000 atoms Performance: 4.182 ns/day, 5.740 hours/ns, 48.397 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 | 20.545 | 20.545 | 20.545 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018847 | 0.018847 | 0.018847 | 0.0 | 0.09 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.088041 | 0.088041 | 0.088041 | 0.0 | 0.43 Other | | 0.01019 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954.00 ave 2954 max 2954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116648.0 ave 116648 max 116648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116648 Ave neighs/atom = 58.324000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.726788979439, Press = -1.93157177299376 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8435.9209 -8435.9209 -8506.373 -8506.373 272.65697 272.65697 23727.741 23727.741 -1328.247 -1328.247 48000 -8436.6192 -8436.6192 -8507.9311 -8507.9311 275.98463 275.98463 23668.357 23668.357 2751.8045 2751.8045 Loop time of 20.4037 on 1 procs for 1000 steps with 2000 atoms Performance: 4.235 ns/day, 5.668 hours/ns, 49.011 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 | 20.288 | 20.288 | 20.288 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018631 | 0.018631 | 0.018631 | 0.0 | 0.09 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.087137 | 0.087137 | 0.087137 | 0.0 | 0.43 Other | | 0.01008 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950.00 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116586.0 ave 116586 max 116586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116586 Ave neighs/atom = 58.293000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.723231981095, Press = -0.596602229890303 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8436.6192 -8436.6192 -8507.9311 -8507.9311 275.98463 275.98463 23668.357 23668.357 2751.8045 2751.8045 49000 -8435.3447 -8435.3447 -8505.1821 -8505.1821 270.27803 270.27803 23734.849 23734.849 -1597.8316 -1597.8316 Loop time of 20.5006 on 1 procs for 1000 steps with 2000 atoms Performance: 4.215 ns/day, 5.695 hours/ns, 48.779 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 | 20.384 | 20.384 | 20.384 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01858 | 0.01858 | 0.01858 | 0.0 | 0.09 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.087636 | 0.087636 | 0.087636 | 0.0 | 0.43 Other | | 0.01024 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116662.0 ave 116662 max 116662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116662 Ave neighs/atom = 58.331000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.743246401769, Press = 0.887523849066459 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8435.3447 -8435.3447 -8505.1821 -8505.1821 270.27803 270.27803 23734.849 23734.849 -1597.8316 -1597.8316 50000 -8439.567 -8439.567 -8507.9382 -8507.9382 264.60358 264.60358 23716.404 23716.404 -928.63166 -928.63166 Loop time of 20.4123 on 1 procs for 1000 steps with 2000 atoms Performance: 4.233 ns/day, 5.670 hours/ns, 48.990 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 | 20.296 | 20.296 | 20.296 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018835 | 0.018835 | 0.018835 | 0.0 | 0.09 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.087482 | 0.087482 | 0.087482 | 0.0 | 0.43 Other | | 0.0102 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950.00 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116630.0 ave 116630 max 116630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116630 Ave neighs/atom = 58.315000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.710056406977, Press = -1.55172873366391 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8439.567 -8439.567 -8507.9382 -8507.9382 264.60358 264.60358 23716.404 23716.404 -928.63166 -928.63166 51000 -8436.1663 -8436.1663 -8505.3916 -8505.3916 267.9092 267.9092 23694.274 23694.274 1224.2796 1224.2796 Loop time of 20.7395 on 1 procs for 1000 steps with 2000 atoms Performance: 4.166 ns/day, 5.761 hours/ns, 48.217 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 | 20.622 | 20.622 | 20.622 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018932 | 0.018932 | 0.018932 | 0.0 | 0.09 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.0883 | 0.0883 | 0.0883 | 0.0 | 0.43 Other | | 0.01024 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959.00 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116600.0 ave 116600 max 116600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116600 Ave neighs/atom = 58.300000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.691956012988, Press = -0.821370954957898 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8436.1663 -8436.1663 -8505.3916 -8505.3916 267.9092 267.9092 23694.274 23694.274 1224.2796 1224.2796 52000 -8432.5985 -8432.5985 -8504.3256 -8504.3256 277.59139 277.59139 23718.678 23718.678 -195.36926 -195.36926 Loop time of 20.7162 on 1 procs for 1000 steps with 2000 atoms Performance: 4.171 ns/day, 5.755 hours/ns, 48.271 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 | 20.6 | 20.6 | 20.6 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018626 | 0.018626 | 0.018626 | 0.0 | 0.09 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.087778 | 0.087778 | 0.087778 | 0.0 | 0.42 Other | | 0.01011 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949.00 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116690.0 ave 116690 max 116690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116690 Ave neighs/atom = 58.345000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.690083309615, Press = -0.0674565255193211 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8432.5985 -8432.5985 -8504.3256 -8504.3256 277.59139 277.59139 23718.678 23718.678 -195.36926 -195.36926 53000 -8437.0355 -8437.0355 -8507.0808 -8507.0808 271.08274 271.08274 23724.568 23724.568 -1220.4387 -1220.4387 Loop time of 20.3319 on 1 procs for 1000 steps with 2000 atoms Performance: 4.249 ns/day, 5.648 hours/ns, 49.184 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 | 20.216 | 20.216 | 20.216 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018435 | 0.018435 | 0.018435 | 0.0 | 0.09 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.087799 | 0.087799 | 0.087799 | 0.0 | 0.43 Other | | 0.01001 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948.00 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116658.0 ave 116658 max 116658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116658 Ave neighs/atom = 58.329000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.734096139556, Press = -1.50168523835087 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8437.0355 -8437.0355 -8507.0808 -8507.0808 271.08274 271.08274 23724.568 23724.568 -1220.4387 -1220.4387 54000 -8433.9098 -8433.9098 -8505.7548 -8505.7548 278.04751 278.04751 23649.107 23649.107 4469.5219 4469.5219 Loop time of 20.5338 on 1 procs for 1000 steps with 2000 atoms Performance: 4.208 ns/day, 5.704 hours/ns, 48.700 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.418 | 20.418 | 20.418 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018832 | 0.018832 | 0.018832 | 0.0 | 0.09 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.087293 | 0.087293 | 0.087293 | 0.0 | 0.43 Other | | 0.01014 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949.00 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116588.0 ave 116588 max 116588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116588 Ave neighs/atom = 58.294000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.793186971172, Press = -0.734430638868908 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8433.9098 -8433.9098 -8505.7548 -8505.7548 278.04751 278.04751 23649.107 23649.107 4469.5219 4469.5219 55000 -8437.6195 -8437.6195 -8507.8303 -8507.8303 271.72311 271.72311 23722.039 23722.039 -1242.7955 -1242.7955 Loop time of 20.3902 on 1 procs for 1000 steps with 2000 atoms Performance: 4.237 ns/day, 5.664 hours/ns, 49.043 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 | 20.274 | 20.274 | 20.274 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018722 | 0.018722 | 0.018722 | 0.0 | 0.09 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.087199 | 0.087199 | 0.087199 | 0.0 | 0.43 Other | | 0.01011 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966.00 ave 2966 max 2966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116770.0 ave 116770 max 116770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116770 Ave neighs/atom = 58.385000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.809300189009, Press = 1.18521505929434 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8437.6195 -8437.6195 -8507.8303 -8507.8303 271.72311 271.72311 23722.039 23722.039 -1242.7955 -1242.7955 56000 -8435.9748 -8435.9748 -8508.3309 -8508.3309 280.02588 280.02588 23732.237 23732.237 -1955.4431 -1955.4431 Loop time of 20.1389 on 1 procs for 1000 steps with 2000 atoms Performance: 4.290 ns/day, 5.594 hours/ns, 49.655 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 | 20.024 | 20.024 | 20.024 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018488 | 0.018488 | 0.018488 | 0.0 | 0.09 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.086302 | 0.086302 | 0.086302 | 0.0 | 0.43 Other | | 0.009998 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963.00 ave 2963 max 2963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116672.0 ave 116672 max 116672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116672 Ave neighs/atom = 58.336000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.826665770833, Press = -1.34326155740172 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8435.9748 -8435.9748 -8508.3309 -8508.3309 280.02588 280.02588 23732.237 23732.237 -1955.4431 -1955.4431 57000 -8437.0155 -8437.0155 -8506.6788 -8506.6788 269.60429 269.60429 23676.274 23676.274 2340.9495 2340.9495 Loop time of 20.575 on 1 procs for 1000 steps with 2000 atoms Performance: 4.199 ns/day, 5.715 hours/ns, 48.603 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 | 20.458 | 20.458 | 20.458 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018763 | 0.018763 | 0.018763 | 0.0 | 0.09 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.087725 | 0.087725 | 0.087725 | 0.0 | 0.43 Other | | 0.01019 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116570.0 ave 116570 max 116570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116570 Ave neighs/atom = 58.285000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.769679391106, Press = -0.657862785770005 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8437.0155 -8437.0155 -8506.6788 -8506.6788 269.60429 269.60429 23676.274 23676.274 2340.9495 2340.9495 58000 -8438.4609 -8438.4609 -8506.4643 -8506.4643 263.18006 263.18006 23717.757 23717.757 -796.36634 -796.36634 Loop time of 20.4867 on 1 procs for 1000 steps with 2000 atoms Performance: 4.217 ns/day, 5.691 hours/ns, 48.812 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 | 20.37 | 20.37 | 20.37 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018802 | 0.018802 | 0.018802 | 0.0 | 0.09 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.087447 | 0.087447 | 0.087447 | 0.0 | 0.43 Other | | 0.01004 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2970.00 ave 2970 max 2970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116626.0 ave 116626 max 116626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116626 Ave neighs/atom = 58.313000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.772019074606, Press = 0.240148766098435 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8438.4609 -8438.4609 -8506.4643 -8506.4643 263.18006 263.18006 23717.757 23717.757 -796.36634 -796.36634 59000 -8432.217 -8432.217 -8502.7324 -8502.7324 272.90206 272.90206 23723.547 23723.547 -490.50798 -490.50798 Loop time of 20.7894 on 1 procs for 1000 steps with 2000 atoms Performance: 4.156 ns/day, 5.775 hours/ns, 48.101 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 | 20.672 | 20.672 | 20.672 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018686 | 0.018686 | 0.018686 | 0.0 | 0.09 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.088276 | 0.088276 | 0.088276 | 0.0 | 0.42 Other | | 0.0101 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116692.0 ave 116692 max 116692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116692 Ave neighs/atom = 58.346000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.801390138695, Press = -0.864941137643728 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8432.217 -8432.217 -8502.7324 -8502.7324 272.90206 272.90206 23723.547 23723.547 -490.50798 -490.50798 60000 -8435.5532 -8435.5532 -8505.864 -8505.864 272.11013 272.11013 23699.256 23699.256 795.76281 795.76281 Loop time of 20.6696 on 1 procs for 1000 steps with 2000 atoms Performance: 4.180 ns/day, 5.742 hours/ns, 48.380 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 | 20.553 | 20.553 | 20.553 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01876 | 0.01876 | 0.01876 | 0.0 | 0.09 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.087732 | 0.087732 | 0.087732 | 0.0 | 0.42 Other | | 0.01028 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953.00 ave 2953 max 2953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116672.0 ave 116672 max 116672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116672 Ave neighs/atom = 58.336000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.81762719522, Press = -0.559457843935132 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8435.5532 -8435.5532 -8505.864 -8505.864 272.11013 272.11013 23699.256 23699.256 795.76281 795.76281 61000 -8439.1688 -8439.1688 -8509.7058 -8509.7058 272.98551 272.98551 23698.596 23698.596 110.49658 110.49658 Loop time of 20.4925 on 1 procs for 1000 steps with 2000 atoms Performance: 4.216 ns/day, 5.692 hours/ns, 48.798 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 | 20.376 | 20.376 | 20.376 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018778 | 0.018778 | 0.018778 | 0.0 | 0.09 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.087121 | 0.087121 | 0.087121 | 0.0 | 0.43 Other | | 0.01012 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961.00 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116682.0 ave 116682 max 116682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116682 Ave neighs/atom = 58.341000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.802135889765, Press = -0.209887653153187 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8439.1688 -8439.1688 -8509.7058 -8509.7058 272.98551 272.98551 23698.596 23698.596 110.49658 110.49658 62000 -8434.9976 -8434.9976 -8505.5712 -8505.5712 273.12734 273.12734 23719.212 23719.212 -504.98307 -504.98307 Loop time of 19.8884 on 1 procs for 1000 steps with 2000 atoms Performance: 4.344 ns/day, 5.525 hours/ns, 50.281 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 | 19.774 | 19.774 | 19.774 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018326 | 0.018326 | 0.018326 | 0.0 | 0.09 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.086031 | 0.086031 | 0.086031 | 0.0 | 0.43 Other | | 0.00991 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116580.0 ave 116580 max 116580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116580 Ave neighs/atom = 58.290000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.781599589821, Press = -0.647810079657468 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8434.9976 -8434.9976 -8505.5712 -8505.5712 273.12734 273.12734 23719.212 23719.212 -504.98307 -504.98307 63000 -8439.2467 -8439.2467 -8509.7984 -8509.7984 273.04239 273.04239 23677.086 23677.086 1626.7661 1626.7661 Loop time of 20.2649 on 1 procs for 1000 steps with 2000 atoms Performance: 4.264 ns/day, 5.629 hours/ns, 49.347 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 | 20.149 | 20.149 | 20.149 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018743 | 0.018743 | 0.018743 | 0.0 | 0.09 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.087128 | 0.087128 | 0.087128 | 0.0 | 0.43 Other | | 0.01 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947.00 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116694.0 ave 116694 max 116694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116694 Ave neighs/atom = 58.347000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.754617587031, Press = -1.27873940179066 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8439.2467 -8439.2467 -8509.7984 -8509.7984 273.04239 273.04239 23677.086 23677.086 1626.7661 1626.7661 64000 -8435.0602 -8435.0602 -8507.2568 -8507.2568 279.40832 279.40832 23699.274 23699.274 596.29274 596.29274 Loop time of 20.5015 on 1 procs for 1000 steps with 2000 atoms Performance: 4.214 ns/day, 5.695 hours/ns, 48.777 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 | 20.385 | 20.385 | 20.385 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018766 | 0.018766 | 0.018766 | 0.0 | 0.09 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.08769 | 0.08769 | 0.08769 | 0.0 | 0.43 Other | | 0.01013 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116660.0 ave 116660 max 116660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116660 Ave neighs/atom = 58.330000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.725230725427, Press = 0.525726151206259 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8435.0602 -8435.0602 -8507.2568 -8507.2568 279.40832 279.40832 23699.274 23699.274 596.29274 596.29274 65000 -8437.5503 -8437.5503 -8506.5774 -8506.5774 267.1417 267.1417 23750.282 23750.282 -2971.605 -2971.605 Loop time of 20.243 on 1 procs for 1000 steps with 2000 atoms Performance: 4.268 ns/day, 5.623 hours/ns, 49.400 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 | 20.128 | 20.128 | 20.128 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01843 | 0.01843 | 0.01843 | 0.0 | 0.09 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.086506 | 0.086506 | 0.086506 | 0.0 | 0.43 Other | | 0.01006 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2946.00 ave 2946 max 2946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116696.0 ave 116696 max 116696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116696 Ave neighs/atom = 58.348000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.725353106654, Press = -0.289031414204797 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8437.5503 -8437.5503 -8506.5774 -8506.5774 267.1417 267.1417 23750.282 23750.282 -2971.605 -2971.605 66000 -8436.4736 -8436.4736 -8507.4326 -8507.4326 274.6187 274.6187 23702.416 23702.416 228.47484 228.47484 Loop time of 20.4147 on 1 procs for 1000 steps with 2000 atoms Performance: 4.232 ns/day, 5.671 hours/ns, 48.984 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 | 20.299 | 20.299 | 20.299 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018598 | 0.018598 | 0.018598 | 0.0 | 0.09 Output | 2.2e-05 | 2.2e-05 | 2.2e-05 | 0.0 | 0.00 Modify | 0.087463 | 0.087463 | 0.087463 | 0.0 | 0.43 Other | | 0.01009 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116570.0 ave 116570 max 116570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116570 Ave neighs/atom = 58.285000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.728763898912, Press = -1.28981551525197 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8436.4736 -8436.4736 -8507.4326 -8507.4326 274.6187 274.6187 23702.416 23702.416 228.47484 228.47484 67000 -8438.3162 -8438.3162 -8507.3212 -8507.3212 267.05649 267.05649 23692.647 23692.647 1010.5242 1010.5242 Loop time of 20.4346 on 1 procs for 1000 steps with 2000 atoms Performance: 4.228 ns/day, 5.676 hours/ns, 48.937 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 | 20.319 | 20.319 | 20.319 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018584 | 0.018584 | 0.018584 | 0.0 | 0.09 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.087274 | 0.087274 | 0.087274 | 0.0 | 0.43 Other | | 0.009977 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955.00 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116638.0 ave 116638 max 116638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116638 Ave neighs/atom = 58.319000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.691983427928, Press = -0.131289265696778 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8438.3162 -8438.3162 -8507.3212 -8507.3212 267.05649 267.05649 23692.647 23692.647 1010.5242 1010.5242 68000 -8437.8555 -8437.8555 -8505.878 -8505.878 263.25402 263.25402 23716.058 23716.058 -539.57961 -539.57961 Loop time of 20.3935 on 1 procs for 1000 steps with 2000 atoms Performance: 4.237 ns/day, 5.665 hours/ns, 49.035 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.277 | 20.277 | 20.277 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01856 | 0.01856 | 0.01856 | 0.0 | 0.09 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.087658 | 0.087658 | 0.087658 | 0.0 | 0.43 Other | | 0.0101 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949.00 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116702.0 ave 116702 max 116702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116702 Ave neighs/atom = 58.351000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.691012893017, Press = -0.502061324915656 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8437.8555 -8437.8555 -8505.878 -8505.878 263.25402 263.25402 23716.058 23716.058 -539.57961 -539.57961 69000 -8435.9846 -8435.9846 -8506.2605 -8506.2605 271.97505 271.97505 23696.917 23696.917 935.32426 935.32426 Loop time of 20.3247 on 1 procs for 1000 steps with 2000 atoms Performance: 4.251 ns/day, 5.646 hours/ns, 49.201 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.209 | 20.209 | 20.209 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018582 | 0.018582 | 0.018582 | 0.0 | 0.09 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.087025 | 0.087025 | 0.087025 | 0.0 | 0.43 Other | | 0.01001 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959.00 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116664.0 ave 116664 max 116664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116664 Ave neighs/atom = 58.332000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.70433089748, Press = -1.07619651062314 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8435.9846 -8435.9846 -8506.2605 -8506.2605 271.97505 271.97505 23696.917 23696.917 935.32426 935.32426 70000 -8437.6107 -8437.6107 -8507.1401 -8507.1401 269.08616 269.08616 23666.04 23666.04 2873.6145 2873.6145 Loop time of 20.2979 on 1 procs for 1000 steps with 2000 atoms Performance: 4.257 ns/day, 5.638 hours/ns, 49.266 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 | 20.182 | 20.182 | 20.182 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018763 | 0.018763 | 0.018763 | 0.0 | 0.09 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.086806 | 0.086806 | 0.086806 | 0.0 | 0.43 Other | | 0.01004 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956.00 ave 2956 max 2956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116638.0 ave 116638 max 116638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116638 Ave neighs/atom = 58.319000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.711982067938, Press = 0.881131975387745 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8437.6107 -8437.6107 -8507.1401 -8507.1401 269.08616 269.08616 23666.04 23666.04 2873.6145 2873.6145 71000 -8434.6643 -8434.6643 -8506.005 -8506.005 276.09561 276.09561 23758.796 23758.796 -3406.0901 -3406.0901 Loop time of 20.4184 on 1 procs for 1000 steps with 2000 atoms Performance: 4.231 ns/day, 5.672 hours/ns, 48.975 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 | 20.302 | 20.302 | 20.302 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018732 | 0.018732 | 0.018732 | 0.0 | 0.09 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.087779 | 0.087779 | 0.087779 | 0.0 | 0.43 Other | | 0.0102 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952.00 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116706.0 ave 116706 max 116706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116706 Ave neighs/atom = 58.353000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.736021338234, Press = -0.18782172465994 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8434.6643 -8434.6643 -8506.005 -8506.005 276.09561 276.09561 23758.796 23758.796 -3406.0901 -3406.0901 72000 -8438.7199 -8438.7199 -8508.6392 -8508.6392 270.59502 270.59502 23698.536 23698.536 408.65288 408.65288 Loop time of 20.6034 on 1 procs for 1000 steps with 2000 atoms Performance: 4.193 ns/day, 5.723 hours/ns, 48.536 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 | 20.487 | 20.487 | 20.487 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018753 | 0.018753 | 0.018753 | 0.0 | 0.09 Output | 2.08e-05 | 2.08e-05 | 2.08e-05 | 0.0 | 0.00 Modify | 0.087608 | 0.087608 | 0.087608 | 0.0 | 0.43 Other | | 0.01016 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949.00 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116610.0 ave 116610 max 116610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116610 Ave neighs/atom = 58.305000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.739486385904, Press = -1.04471013463442 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8438.7199 -8438.7199 -8508.6392 -8508.6392 270.59502 270.59502 23698.536 23698.536 408.65288 408.65288 73000 -8436.1924 -8436.1924 -8508.5341 -8508.5341 279.97006 279.97006 23693.007 23693.007 826.37334 826.37334 Loop time of 20.234 on 1 procs for 1000 steps with 2000 atoms Performance: 4.270 ns/day, 5.621 hours/ns, 49.422 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 | 20.119 | 20.119 | 20.119 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018517 | 0.018517 | 0.018517 | 0.0 | 0.09 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.086488 | 0.086488 | 0.086488 | 0.0 | 0.43 Other | | 0.01002 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950.00 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116614.0 ave 116614 max 116614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116614 Ave neighs/atom = 58.307000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.765677009466, Press = -0.179516807298056 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8436.1924 -8436.1924 -8508.5341 -8508.5341 279.97006 279.97006 23693.007 23693.007 826.37334 826.37334 74000 -8436.4594 -8436.4594 -8506.8279 -8506.8279 272.33308 272.33308 23723.316 23723.316 -1033.1461 -1033.1461 Loop time of 20.4592 on 1 procs for 1000 steps with 2000 atoms Performance: 4.223 ns/day, 5.683 hours/ns, 48.878 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 | 20.343 | 20.343 | 20.343 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01881 | 0.01881 | 0.01881 | 0.0 | 0.09 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.086869 | 0.086869 | 0.086869 | 0.0 | 0.42 Other | | 0.01011 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947.00 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116666.0 ave 116666 max 116666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116666 Ave neighs/atom = 58.333000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.789048389496, Press = -0.300465281696564 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8436.4594 -8436.4594 -8506.8279 -8506.8279 272.33308 272.33308 23723.316 23723.316 -1033.1461 -1033.1461 75000 -8435.5121 -8435.5121 -8506.269 -8506.269 273.83654 273.83654 23707.463 23707.463 225.31337 225.31337 Loop time of 20.3811 on 1 procs for 1000 steps with 2000 atoms Performance: 4.239 ns/day, 5.661 hours/ns, 49.065 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 | 20.265 | 20.265 | 20.265 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018685 | 0.018685 | 0.018685 | 0.0 | 0.09 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.087034 | 0.087034 | 0.087034 | 0.0 | 0.43 Other | | 0.01019 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116604.0 ave 116604 max 116604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116604 Ave neighs/atom = 58.302000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.831563586267, Press = -1.58457548950801 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8435.5121 -8435.5121 -8506.269 -8506.269 273.83654 273.83654 23707.463 23707.463 225.31337 225.31337 76000 -8434.6936 -8434.6936 -8505.0379 -8505.0379 272.23992 272.23992 23661.031 23661.031 3780.5675 3780.5675 Loop time of 20.5466 on 1 procs for 1000 steps with 2000 atoms Performance: 4.205 ns/day, 5.707 hours/ns, 48.670 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 | 20.43 | 20.43 | 20.43 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018857 | 0.018857 | 0.018857 | 0.0 | 0.09 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.087347 | 0.087347 | 0.087347 | 0.0 | 0.43 Other | | 0.01016 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116632.0 ave 116632 max 116632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116632 Ave neighs/atom = 58.316000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.846006069362, Press = 0.432825656592356 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8434.6936 -8434.6936 -8505.0379 -8505.0379 272.23992 272.23992 23661.031 23661.031 3780.5675 3780.5675 77000 -8434.6718 -8434.6718 -8505.3064 -8505.3064 273.36304 273.36304 23736.978 23736.978 -1776.6048 -1776.6048 Loop time of 20.5914 on 1 procs for 1000 steps with 2000 atoms Performance: 4.196 ns/day, 5.720 hours/ns, 48.564 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 | 20.475 | 20.475 | 20.475 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018614 | 0.018614 | 0.018614 | 0.0 | 0.09 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.087316 | 0.087316 | 0.087316 | 0.0 | 0.42 Other | | 0.01009 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116740.0 ave 116740 max 116740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116740 Ave neighs/atom = 58.370000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.895874553696, Press = 0.208687033827829 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8434.6718 -8434.6718 -8505.3064 -8505.3064 273.36304 273.36304 23736.978 23736.978 -1776.6048 -1776.6048 78000 -8436.3971 -8436.3971 -8506.2209 -8506.2209 270.22512 270.22512 23709.358 23709.358 96.122572 96.122572 Loop time of 20.6273 on 1 procs for 1000 steps with 2000 atoms Performance: 4.189 ns/day, 5.730 hours/ns, 48.480 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 | 20.511 | 20.511 | 20.511 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018622 | 0.018622 | 0.018622 | 0.0 | 0.09 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.087797 | 0.087797 | 0.087797 | 0.0 | 0.43 Other | | 0.01014 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116642.0 ave 116642 max 116642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116642 Ave neighs/atom = 58.321000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.910045046007, Press = -0.946902102718501 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8436.3971 -8436.3971 -8506.2209 -8506.2209 270.22512 270.22512 23709.358 23709.358 96.122572 96.122572 79000 -8436.5096 -8436.5096 -8506.9857 -8506.9857 272.74985 272.74985 23685.919 23685.919 1662.7156 1662.7156 Loop time of 20.7945 on 1 procs for 1000 steps with 2000 atoms Performance: 4.155 ns/day, 5.776 hours/ns, 48.090 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 | 20.677 | 20.677 | 20.677 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018935 | 0.018935 | 0.018935 | 0.0 | 0.09 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.087949 | 0.087949 | 0.087949 | 0.0 | 0.42 Other | | 0.01015 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957.00 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116624.0 ave 116624 max 116624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116624 Ave neighs/atom = 58.312000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.915246385184, Press = -0.196353516820051 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8436.5096 -8436.5096 -8506.9857 -8506.9857 272.74985 272.74985 23685.919 23685.919 1662.7156 1662.7156 80000 -8438.5211 -8438.5211 -8506.0729 -8506.0729 261.43241 261.43241 23712.343 23712.343 -226.0232 -226.0232 Loop time of 20.6652 on 1 procs for 1000 steps with 2000 atoms Performance: 4.181 ns/day, 5.740 hours/ns, 48.390 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 | 20.549 | 20.549 | 20.549 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018877 | 0.018877 | 0.018877 | 0.0 | 0.09 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.087524 | 0.087524 | 0.087524 | 0.0 | 0.42 Other | | 0.01019 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965.00 ave 2965 max 2965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116630.0 ave 116630 max 116630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116630 Ave neighs/atom = 58.315000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.911542746328, Press = 0.122079852535706 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8438.5211 -8438.5211 -8506.0729 -8506.0729 261.43241 261.43241 23712.343 23712.343 -226.0232 -226.0232 81000 -8434.057 -8434.057 -8508.9256 -8508.9256 289.74909 289.74909 23731.661 23731.661 -1866.8089 -1866.8089 Loop time of 20.4863 on 1 procs for 1000 steps with 2000 atoms Performance: 4.217 ns/day, 5.691 hours/ns, 48.813 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 | 20.369 | 20.369 | 20.369 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018808 | 0.018808 | 0.018808 | 0.0 | 0.09 Output | 3.96e-05 | 3.96e-05 | 3.96e-05 | 0.0 | 0.00 Modify | 0.08832 | 0.08832 | 0.08832 | 0.0 | 0.43 Other | | 0.01013 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959.00 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116662.0 ave 116662 max 116662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116662 Ave neighs/atom = 58.331000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.915172515758, Press = -0.9664654925114 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8434.057 -8434.057 -8508.9256 -8508.9256 289.74909 289.74909 23731.661 23731.661 -1866.8089 -1866.8089 82000 -8437.5268 -8437.5268 -8507.4467 -8507.4467 270.59744 270.59744 23670.181 23670.181 2602.3106 2602.3106 Loop time of 20.2867 on 1 procs for 1000 steps with 2000 atoms Performance: 4.259 ns/day, 5.635 hours/ns, 49.293 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 | 20.172 | 20.172 | 20.172 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018739 | 0.018739 | 0.018739 | 0.0 | 0.09 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.086378 | 0.086378 | 0.086378 | 0.0 | 0.43 Other | | 0.009962 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954.00 ave 2954 max 2954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116582.0 ave 116582 max 116582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116582 Ave neighs/atom = 58.291000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.926506180534, Press = -0.448019066351645 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8437.5268 -8437.5268 -8507.4467 -8507.4467 270.59744 270.59744 23670.181 23670.181 2602.3106 2602.3106 83000 -8435.5099 -8435.5099 -8507.4377 -8507.4377 278.36819 278.36819 23712.598 23712.598 -405.07133 -405.07133 Loop time of 20.4325 on 1 procs for 1000 steps with 2000 atoms Performance: 4.229 ns/day, 5.676 hours/ns, 48.942 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 | 20.317 | 20.317 | 20.317 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018639 | 0.018639 | 0.018639 | 0.0 | 0.09 Output | 6.17e-05 | 6.17e-05 | 6.17e-05 | 0.0 | 0.00 Modify | 0.08673 | 0.08673 | 0.08673 | 0.0 | 0.42 Other | | 0.01016 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953.00 ave 2953 max 2953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116658.0 ave 116658 max 116658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116658 Ave neighs/atom = 58.329000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.951635644313, Press = 0.485288741601348 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8435.5099 -8435.5099 -8507.4377 -8507.4377 278.36819 278.36819 23712.598 23712.598 -405.07133 -405.07133 84000 -8438.3534 -8438.3534 -8507.5643 -8507.5643 267.85332 267.85332 23722.087 23722.087 -1233.8758 -1233.8758 Loop time of 20.1894 on 1 procs for 1000 steps with 2000 atoms Performance: 4.279 ns/day, 5.608 hours/ns, 49.531 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 | 20.074 | 20.074 | 20.074 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018507 | 0.018507 | 0.018507 | 0.0 | 0.09 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.086608 | 0.086608 | 0.086608 | 0.0 | 0.43 Other | | 0.01003 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950.00 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116616.0 ave 116616 max 116616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116616 Ave neighs/atom = 58.308000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.976577384886, Press = -0.792887089144228 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8438.3534 -8438.3534 -8507.5643 -8507.5643 267.85332 267.85332 23722.087 23722.087 -1233.8758 -1233.8758 85000 -8434.2672 -8434.2672 -8504.8886 -8504.8886 273.31179 273.31179 23706.105 23706.105 509.81954 509.81954 Loop time of 20.5781 on 1 procs for 1000 steps with 2000 atoms Performance: 4.199 ns/day, 5.716 hours/ns, 48.595 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 | 20.462 | 20.462 | 20.462 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018766 | 0.018766 | 0.018766 | 0.0 | 0.09 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.087538 | 0.087538 | 0.087538 | 0.0 | 0.43 Other | | 0.01014 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116634.0 ave 116634 max 116634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116634 Ave neighs/atom = 58.317000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.973937530018, Press = -0.420270649182823 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8434.2672 -8434.2672 -8504.8886 -8504.8886 273.31179 273.31179 23706.105 23706.105 509.81954 509.81954 86000 -8436.2527 -8436.2527 -8506.5773 -8506.5773 272.16362 272.16362 23712.208 23712.208 -222.38372 -222.38372 Loop time of 20.4039 on 1 procs for 1000 steps with 2000 atoms Performance: 4.234 ns/day, 5.668 hours/ns, 49.010 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 | 20.288 | 20.288 | 20.288 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018656 | 0.018656 | 0.018656 | 0.0 | 0.09 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.087072 | 0.087072 | 0.087072 | 0.0 | 0.43 Other | | 0.01008 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958.00 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116686.0 ave 116686 max 116686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116686 Ave neighs/atom = 58.343000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.990602708094, Press = -0.207714325115386 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8436.2527 -8436.2527 -8506.5773 -8506.5773 272.16362 272.16362 23712.208 23712.208 -222.38372 -222.38372 87000 -8432.324 -8432.324 -8504.786 -8504.786 280.43566 280.43566 23722.776 23722.776 -630.89182 -630.89182 Loop time of 20.3382 on 1 procs for 1000 steps with 2000 atoms Performance: 4.248 ns/day, 5.650 hours/ns, 49.169 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 | 20.222 | 20.222 | 20.222 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018469 | 0.018469 | 0.018469 | 0.0 | 0.09 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.087712 | 0.087712 | 0.087712 | 0.0 | 0.43 Other | | 0.01003 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956.00 ave 2956 max 2956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116630.0 ave 116630 max 116630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116630 Ave neighs/atom = 58.315000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.000881888249, Press = -0.499704039224518 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8432.324 -8432.324 -8504.786 -8504.786 280.43566 280.43566 23722.776 23722.776 -630.89182 -630.89182 88000 -8436.3154 -8436.3154 -8507.6694 -8507.6694 276.14722 276.14722 23683.82 23683.82 1539.5773 1539.5773 Loop time of 20.619 on 1 procs for 1000 steps with 2000 atoms Performance: 4.190 ns/day, 5.727 hours/ns, 48.499 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.502 | 20.502 | 20.502 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01905 | 0.01905 | 0.01905 | 0.0 | 0.09 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.08776 | 0.08776 | 0.08776 | 0.0 | 0.43 Other | | 0.01008 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959.00 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116688.0 ave 116688 max 116688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116688 Ave neighs/atom = 58.344000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.036071295238, Press = -0.523336964572486 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8436.3154 -8436.3154 -8507.6694 -8507.6694 276.14722 276.14722 23683.82 23683.82 1539.5773 1539.5773 89000 -8435.0466 -8435.0466 -8506.1812 -8506.1812 275.29831 275.29831 23712.501 23712.501 -273.60252 -273.60252 Loop time of 20.4528 on 1 procs for 1000 steps with 2000 atoms Performance: 4.224 ns/day, 5.681 hours/ns, 48.893 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 | 20.337 | 20.337 | 20.337 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01856 | 0.01856 | 0.01856 | 0.0 | 0.09 Output | 2.56e-05 | 2.56e-05 | 2.56e-05 | 0.0 | 0.00 Modify | 0.087122 | 0.087122 | 0.087122 | 0.0 | 0.43 Other | | 0.00996 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944.00 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116700.0 ave 116700 max 116700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116700 Ave neighs/atom = 58.350000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.032290580743, Press = 0.335772519535411 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8435.0466 -8435.0466 -8506.1812 -8506.1812 275.29831 275.29831 23712.501 23712.501 -273.60252 -273.60252 90000 -8436.4625 -8436.4625 -8506.6587 -8506.6587 271.66645 271.66645 23736.181 23736.181 -2024.4241 -2024.4241 Loop time of 20.7708 on 1 procs for 1000 steps with 2000 atoms Performance: 4.160 ns/day, 5.770 hours/ns, 48.145 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 | 20.653 | 20.653 | 20.653 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018867 | 0.018867 | 0.018867 | 0.0 | 0.09 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.088893 | 0.088893 | 0.088893 | 0.0 | 0.43 Other | | 0.01012 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947.00 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116644.0 ave 116644 max 116644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116644 Ave neighs/atom = 58.322000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.044532257842, Press = -0.88593077929115 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8436.4625 -8436.4625 -8506.6587 -8506.6587 271.66645 271.66645 23736.181 23736.181 -2024.4241 -2024.4241 91000 -8433.3091 -8433.3091 -8505.9208 -8505.9208 281.01486 281.01486 23684.861 23684.861 1827.744 1827.744 Loop time of 20.7538 on 1 procs for 1000 steps with 2000 atoms Performance: 4.163 ns/day, 5.765 hours/ns, 48.184 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 | 20.637 | 20.637 | 20.637 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018646 | 0.018646 | 0.018646 | 0.0 | 0.09 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.087985 | 0.087985 | 0.087985 | 0.0 | 0.42 Other | | 0.01017 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948.00 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116580.0 ave 116580 max 116580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116580 Ave neighs/atom = 58.290000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.046925244947, Press = -0.817539686509826 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8433.3091 -8433.3091 -8505.9208 -8505.9208 281.01486 281.01486 23684.861 23684.861 1827.744 1827.744 92000 -8437.9601 -8437.9601 -8508.2807 -8508.2807 272.14817 272.14817 23696.085 23696.085 568.85696 568.85696 Loop time of 20.1755 on 1 procs for 1000 steps with 2000 atoms Performance: 4.282 ns/day, 5.604 hours/ns, 49.565 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 | 20.06 | 20.06 | 20.06 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018687 | 0.018687 | 0.018687 | 0.0 | 0.09 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.087091 | 0.087091 | 0.087091 | 0.0 | 0.43 Other | | 0.01007 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960.00 ave 2960 max 2960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116708.0 ave 116708 max 116708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116708 Ave neighs/atom = 58.354000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.060328268607, Press = 0.468251821148574 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8437.9601 -8437.9601 -8508.2807 -8508.2807 272.14817 272.14817 23696.085 23696.085 568.85696 568.85696 93000 -8434.4389 -8434.4389 -8504.4377 -8504.4377 270.9025 270.9025 23748.772 23748.772 -2427.8446 -2427.8446 Loop time of 20.468 on 1 procs for 1000 steps with 2000 atoms Performance: 4.221 ns/day, 5.686 hours/ns, 48.857 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 | 20.351 | 20.351 | 20.351 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018838 | 0.018838 | 0.018838 | 0.0 | 0.09 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.088014 | 0.088014 | 0.088014 | 0.0 | 0.43 Other | | 0.01038 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962.00 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116680.0 ave 116680 max 116680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116680 Ave neighs/atom = 58.340000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.069539204018, Press = -0.541541051392384 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8434.4389 -8434.4389 -8504.4377 -8504.4377 270.9025 270.9025 23748.772 23748.772 -2427.8446 -2427.8446 94000 -8436.8641 -8436.8641 -8508.8176 -8508.8176 278.46751 278.46751 23697.345 23697.345 508.66813 508.66813 Loop time of 20.3771 on 1 procs for 1000 steps with 2000 atoms Performance: 4.240 ns/day, 5.660 hours/ns, 49.075 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 | 20.261 | 20.261 | 20.261 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018763 | 0.018763 | 0.018763 | 0.0 | 0.09 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.086878 | 0.086878 | 0.086878 | 0.0 | 0.43 Other | | 0.01009 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965.00 ave 2965 max 2965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116672.0 ave 116672 max 116672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116672 Ave neighs/atom = 58.336000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.082021961507, Press = -0.922138580402043 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8436.8641 -8436.8641 -8508.8176 -8508.8176 278.46751 278.46751 23697.345 23697.345 508.66813 508.66813 95000 -8431.3625 -8431.3625 -8504.0476 -8504.0476 281.29879 281.29879 23706.519 23706.519 620.16191 620.16191 Loop time of 21.0343 on 1 procs for 1000 steps with 2000 atoms Performance: 4.108 ns/day, 5.843 hours/ns, 47.541 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 | 20.916 | 20.916 | 20.916 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018968 | 0.018968 | 0.018968 | 0.0 | 0.09 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.089134 | 0.089134 | 0.089134 | 0.0 | 0.42 Other | | 0.01024 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951.00 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116614.0 ave 116614 max 116614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116614 Ave neighs/atom = 58.307000 Neighbor list builds = 0 Dangerous builds = 0 23708.0318796446 LAMMPS calculation completed