LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EAM_EichBeinkeSchmitz_2015_FeCr__SM_731771351835_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 2.8553125 2.8553125 2.8553125 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.553125 28.553125 28.553125) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.553125 28.553125 28.553125) create_atoms CPU = 0.002 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23278.8179810057 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_731771351835_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7960.5529 -7960.5529 -8025.9646 -8025.9646 253.15 253.15 23278.818 23278.818 3001.3067 3001.3067 1000 -7892.469 -7892.469 -7951.9353 -7951.9353 230.14063 230.14063 23408.559 23408.559 -2351.3516 -2351.3516 Loop time of 45.5124 on 1 procs for 1000 steps with 2000 atoms Performance: 1.898 ns/day, 12.642 hours/ns, 21.972 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.922 | 44.922 | 44.922 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13461 | 0.13461 | 0.13461 | 0.0 | 0.30 Output | 0.00020112 | 0.00020112 | 0.00020112 | 0.0 | 0.00 Modify | 0.38665 | 0.38665 | 0.38665 | 0.0 | 0.85 Other | | 0.0694 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136000.0 ave 136000 max 136000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136000 Ave neighs/atom = 68.000000 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) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7892.469 -7892.469 -7951.9353 -7951.9353 230.14063 230.14063 23408.559 23408.559 -2351.3516 -2351.3516 2000 -7891.7962 -7891.7962 -7956.7704 -7956.7704 251.45682 251.45682 23357.378 23357.378 623.23853 623.23853 Loop time of 46.5087 on 1 procs for 1000 steps with 2000 atoms Performance: 1.858 ns/day, 12.919 hours/ns, 21.501 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.889 | 45.889 | 45.889 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13776 | 0.13776 | 0.13776 | 0.0 | 0.30 Output | 0.00027353 | 0.00027353 | 0.00027353 | 0.0 | 0.00 Modify | 0.40813 | 0.40813 | 0.40813 | 0.0 | 0.88 Other | | 0.07331 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427.00 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138454.0 ave 138454 max 138454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138454 Ave neighs/atom = 69.227000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7891.7962 -7891.7962 -7956.7704 -7956.7704 251.45682 251.45682 23357.378 23357.378 623.23853 623.23853 3000 -7893.2622 -7893.2622 -7955.3323 -7955.3323 240.21764 240.21764 23402.642 23402.642 -2388.4726 -2388.4726 Loop time of 48.1757 on 1 procs for 1000 steps with 2000 atoms Performance: 1.793 ns/day, 13.382 hours/ns, 20.757 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 | 47.536 | 47.536 | 47.536 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14294 | 0.14294 | 0.14294 | 0.0 | 0.30 Output | 0.00019326 | 0.00019326 | 0.00019326 | 0.0 | 0.00 Modify | 0.42287 | 0.42287 | 0.42287 | 0.0 | 0.88 Other | | 0.07371 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138358.0 ave 138358 max 138358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138358 Ave neighs/atom = 69.179000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7893.2622 -7893.2622 -7955.3323 -7955.3323 240.21764 240.21764 23402.642 23402.642 -2388.4726 -2388.4726 4000 -7891.1324 -7891.1324 -7957.7234 -7957.7234 257.71387 257.71387 23370.421 23370.421 193.82959 193.82959 Loop time of 49.2158 on 1 procs for 1000 steps with 2000 atoms Performance: 1.756 ns/day, 13.671 hours/ns, 20.319 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 | 48.605 | 48.605 | 48.605 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13899 | 0.13899 | 0.13899 | 0.0 | 0.28 Output | 0.00018348 | 0.00018348 | 0.00018348 | 0.0 | 0.00 Modify | 0.40251 | 0.40251 | 0.40251 | 0.0 | 0.82 Other | | 0.06922 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138950.0 ave 138950 max 138950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138950 Ave neighs/atom = 69.475000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7848.5034 -7848.5034 -7936.1197 -7936.1197 339.08427 339.08427 23410.875 23410.875 142.57496 142.57496 5000 -7850.02 -7850.02 -7935.9605 -7935.9605 332.59837 332.59837 23429.282 23429.282 -947.62849 -947.62849 Loop time of 52.2489 on 1 procs for 1000 steps with 2000 atoms Performance: 1.654 ns/day, 14.514 hours/ns, 19.139 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 | 51.609 | 51.609 | 51.609 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14387 | 0.14387 | 0.14387 | 0.0 | 0.28 Output | 0.000154 | 0.000154 | 0.000154 | 0.0 | 0.00 Modify | 0.42544 | 0.42544 | 0.42544 | 0.0 | 0.81 Other | | 0.07059 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138846.0 ave 138846 max 138846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138846 Ave neighs/atom = 69.423000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.675566726896, Press = -298.536239934221 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7850.02 -7850.02 -7935.9605 -7935.9605 332.59837 332.59837 23429.282 23429.282 -947.62849 -947.62849 6000 -7847.5434 -7847.5434 -7934.988 -7934.988 338.41963 338.41963 23423.65 23423.65 -783.02122 -783.02122 Loop time of 47.5916 on 1 procs for 1000 steps with 2000 atoms Performance: 1.815 ns/day, 13.220 hours/ns, 21.012 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 | 46.955 | 46.955 | 46.955 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13797 | 0.13797 | 0.13797 | 0.0 | 0.29 Output | 0.00029963 | 0.00029963 | 0.00029963 | 0.0 | 0.00 Modify | 0.42527 | 0.42527 | 0.42527 | 0.0 | 0.89 Other | | 0.07264 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138601.0 ave 138601 max 138601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138601 Ave neighs/atom = 69.300500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.600254410176, Press = 26.8664647920512 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7847.5434 -7847.5434 -7934.988 -7934.988 338.41963 338.41963 23423.65 23423.65 -783.02122 -783.02122 7000 -7851.0683 -7851.0683 -7935.5587 -7935.5587 326.98649 326.98649 23397.512 23397.512 1212.4435 1212.4435 Loop time of 46.815 on 1 procs for 1000 steps with 2000 atoms Performance: 1.846 ns/day, 13.004 hours/ns, 21.361 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 | 46.167 | 46.167 | 46.167 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.139 | 0.139 | 0.139 | 0.0 | 0.30 Output | 0.00015469 | 0.00015469 | 0.00015469 | 0.0 | 0.00 Modify | 0.43474 | 0.43474 | 0.43474 | 0.0 | 0.93 Other | | 0.07436 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138935.0 ave 138935 max 138935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138935 Ave neighs/atom = 69.467500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.785723999319, Press = -29.7419551610838 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7851.0683 -7851.0683 -7935.5587 -7935.5587 326.98649 326.98649 23397.512 23397.512 1212.4435 1212.4435 8000 -7849.27 -7849.27 -7935.3352 -7935.3352 333.08125 333.08125 23436.826 23436.826 -1509.7178 -1509.7178 Loop time of 52.6987 on 1 procs for 1000 steps with 2000 atoms Performance: 1.640 ns/day, 14.639 hours/ns, 18.976 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 | 52.034 | 52.034 | 52.034 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14597 | 0.14597 | 0.14597 | 0.0 | 0.28 Output | 0.00015139 | 0.00015139 | 0.00015139 | 0.0 | 0.00 Modify | 0.44943 | 0.44943 | 0.44943 | 0.0 | 0.85 Other | | 0.06928 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138871.0 ave 138871 max 138871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138871 Ave neighs/atom = 69.435500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.246822559496, Press = 16.8245124891559 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7849.27 -7849.27 -7935.3352 -7935.3352 333.08125 333.08125 23436.826 23436.826 -1509.7178 -1509.7178 9000 -7847.0022 -7847.0022 -7934.8752 -7934.8752 340.0776 340.0776 23390.467 23390.467 1801.4304 1801.4304 Loop time of 47.8804 on 1 procs for 1000 steps with 2000 atoms Performance: 1.804 ns/day, 13.300 hours/ns, 20.885 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 | 47.251 | 47.251 | 47.251 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1377 | 0.1377 | 0.1377 | 0.0 | 0.29 Output | 0.00022696 | 0.00022696 | 0.00022696 | 0.0 | 0.00 Modify | 0.42749 | 0.42749 | 0.42749 | 0.0 | 0.86 Other | | 0.07145 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138120.0 ave 138120 max 138120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138120 Ave neighs/atom = 69.060000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.473485751885, Press = -16.0164973250108 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7889.0095 -7889.0095 -7955.7262 -7955.7262 258.2004 258.2004 23389.627 23389.627 -995.28869 -995.28869 10000 -7892.3744 -7892.3744 -7958.5022 -7958.5022 255.92132 255.92132 23316.197 23316.197 3990.9702 3990.9702 Loop time of 47.0711 on 1 procs for 1000 steps with 2000 atoms Performance: 1.836 ns/day, 13.075 hours/ns, 21.244 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.445 | 46.445 | 46.445 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13642 | 0.13642 | 0.13642 | 0.0 | 0.29 Output | 0.00015174 | 0.00015174 | 0.00015174 | 0.0 | 0.00 Modify | 0.41779 | 0.41779 | 0.41779 | 0.0 | 0.89 Other | | 0.07192 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138149.0 ave 138149 max 138149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138149 Ave neighs/atom = 69.074500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.650137985094, Press = -3.39584845531495 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7892.3744 -7892.3744 -7958.5022 -7958.5022 255.92132 255.92132 23316.197 23316.197 3990.9702 3990.9702 11000 -7891.5841 -7891.5841 -7956.2586 -7956.2586 250.29709 250.29709 23391.11 23391.11 -1778.3431 -1778.3431 Loop time of 51.9942 on 1 procs for 1000 steps with 2000 atoms Performance: 1.662 ns/day, 14.443 hours/ns, 19.233 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 | 51.319 | 51.319 | 51.319 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14688 | 0.14688 | 0.14688 | 0.0 | 0.28 Output | 0.00015795 | 0.00015795 | 0.00015795 | 0.0 | 0.00 Modify | 0.45673 | 0.45673 | 0.45673 | 0.0 | 0.88 Other | | 0.07146 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138343.0 ave 138343 max 138343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138343 Ave neighs/atom = 69.171500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.776844717789, Press = 0.22165161193407 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7891.5841 -7891.5841 -7956.2586 -7956.2586 250.29709 250.29709 23391.11 23391.11 -1778.3431 -1778.3431 12000 -7893.9695 -7893.9695 -7958.1866 -7958.1866 248.52678 248.52678 23373.748 23373.748 -403.38293 -403.38293 Loop time of 50.4106 on 1 procs for 1000 steps with 2000 atoms Performance: 1.714 ns/day, 14.003 hours/ns, 19.837 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 | 49.781 | 49.781 | 49.781 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1399 | 0.1399 | 0.1399 | 0.0 | 0.28 Output | 0.00020482 | 0.00020482 | 0.00020482 | 0.0 | 0.00 Modify | 0.42208 | 0.42208 | 0.42208 | 0.0 | 0.84 Other | | 0.06742 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138075.0 ave 138075 max 138075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138075 Ave neighs/atom = 69.037500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.600875643401, Press = -4.31210784475633 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7893.9695 -7893.9695 -7958.1866 -7958.1866 248.52678 248.52678 23373.748 23373.748 -403.38293 -403.38293 13000 -7889.1799 -7889.1799 -7956.1096 -7956.1096 259.02488 259.02488 23368.978 23368.978 292.12288 292.12288 Loop time of 45.9405 on 1 procs for 1000 steps with 2000 atoms Performance: 1.881 ns/day, 12.761 hours/ns, 21.767 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 | 45.395 | 45.395 | 45.395 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12645 | 0.12645 | 0.12645 | 0.0 | 0.28 Output | 0.00015774 | 0.00015774 | 0.00015774 | 0.0 | 0.00 Modify | 0.35782 | 0.35782 | 0.35782 | 0.0 | 0.78 Other | | 0.06146 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138047.0 ave 138047 max 138047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138047 Ave neighs/atom = 69.023500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.696920721821, Press = -6.20642100571466 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7889.1799 -7889.1799 -7956.1096 -7956.1096 259.02488 259.02488 23368.978 23368.978 292.12288 292.12288 14000 -7892.9094 -7892.9094 -7958.5229 -7958.5229 253.93107 253.93107 23346.137 23346.137 1448.3343 1448.3343 Loop time of 45.9485 on 1 procs for 1000 steps with 2000 atoms Performance: 1.880 ns/day, 12.763 hours/ns, 21.764 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 | 45.402 | 45.402 | 45.402 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12671 | 0.12671 | 0.12671 | 0.0 | 0.28 Output | 0.00015826 | 0.00015826 | 0.00015826 | 0.0 | 0.00 Modify | 0.35798 | 0.35798 | 0.35798 | 0.0 | 0.78 Other | | 0.06126 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464.00 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138182.0 ave 138182 max 138182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138182 Ave neighs/atom = 69.091000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.829640592441, Press = 1.00193248995945 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7892.9094 -7892.9094 -7958.5229 -7958.5229 253.93107 253.93107 23346.137 23346.137 1448.3343 1448.3343 15000 -7889.9138 -7889.9138 -7954.3585 -7954.3585 249.40776 249.40776 23414.882 23414.882 -2997.4609 -2997.4609 Loop time of 46.5154 on 1 procs for 1000 steps with 2000 atoms Performance: 1.857 ns/day, 12.921 hours/ns, 21.498 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 | 45.97 | 45.97 | 45.97 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12605 | 0.12605 | 0.12605 | 0.0 | 0.27 Output | 0.00015806 | 0.00015806 | 0.00015806 | 0.0 | 0.00 Modify | 0.35867 | 0.35867 | 0.35867 | 0.0 | 0.77 Other | | 0.06074 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442.00 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138232.0 ave 138232 max 138232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138232 Ave neighs/atom = 69.116000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.86289648462, Press = -2.88770094513466 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7889.9138 -7889.9138 -7954.3585 -7954.3585 249.40776 249.40776 23414.882 23414.882 -2997.4609 -2997.4609 16000 -7892.8744 -7892.8744 -7959.8634 -7959.8634 259.25426 259.25426 23333.867 23333.867 2164.6578 2164.6578 Loop time of 46.5334 on 1 procs for 1000 steps with 2000 atoms Performance: 1.857 ns/day, 12.926 hours/ns, 21.490 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 | 45.989 | 45.989 | 45.989 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12513 | 0.12513 | 0.12513 | 0.0 | 0.27 Output | 0.00015756 | 0.00015756 | 0.00015756 | 0.0 | 0.00 Modify | 0.3585 | 0.3585 | 0.3585 | 0.0 | 0.77 Other | | 0.061 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5436.00 ave 5436 max 5436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138092.0 ave 138092 max 138092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138092 Ave neighs/atom = 69.046000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.861309617183, Press = -5.57473310971213 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7892.8744 -7892.8744 -7959.8634 -7959.8634 259.25426 259.25426 23333.867 23333.867 2164.6578 2164.6578 17000 -7892.9813 -7892.9813 -7957.293 -7957.293 248.89291 248.89291 23387.224 23387.224 -1516.0408 -1516.0408 Loop time of 50.5566 on 1 procs for 1000 steps with 2000 atoms Performance: 1.709 ns/day, 14.044 hours/ns, 19.780 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 | 49.933 | 49.933 | 49.933 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13898 | 0.13898 | 0.13898 | 0.0 | 0.27 Output | 0.00016516 | 0.00016516 | 0.00016516 | 0.0 | 0.00 Modify | 0.41979 | 0.41979 | 0.41979 | 0.0 | 0.83 Other | | 0.06497 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138258.0 ave 138258 max 138258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138258 Ave neighs/atom = 69.129000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.844369064742, Press = -1.04997391895665 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7892.9813 -7892.9813 -7957.293 -7957.293 248.89291 248.89291 23387.224 23387.224 -1516.0408 -1516.0408 18000 -7889.7338 -7889.7338 -7957.0306 -7957.0306 260.4457 260.4457 23360.287 23360.287 994.06364 994.06364 Loop time of 51.8701 on 1 procs for 1000 steps with 2000 atoms Performance: 1.666 ns/day, 14.408 hours/ns, 19.279 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 | 51.212 | 51.212 | 51.212 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14325 | 0.14325 | 0.14325 | 0.0 | 0.28 Output | 0.00015752 | 0.00015752 | 0.00015752 | 0.0 | 0.00 Modify | 0.4469 | 0.4469 | 0.4469 | 0.0 | 0.86 Other | | 0.06731 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463.00 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138034.0 ave 138034 max 138034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138034 Ave neighs/atom = 69.017000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.993529797769, Press = -4.50293676687697 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7889.7338 -7889.7338 -7957.0306 -7957.0306 260.4457 260.4457 23360.287 23360.287 994.06364 994.06364 19000 -7893.0193 -7893.0193 -7959.5307 -7959.5307 257.40609 257.40609 23347.028 23347.028 1767.5004 1767.5004 Loop time of 51.8186 on 1 procs for 1000 steps with 2000 atoms Performance: 1.667 ns/day, 14.394 hours/ns, 19.298 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 | 51.16 | 51.16 | 51.16 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14507 | 0.14507 | 0.14507 | 0.0 | 0.28 Output | 0.00018982 | 0.00018982 | 0.00018982 | 0.0 | 0.00 Modify | 0.44662 | 0.44662 | 0.44662 | 0.0 | 0.86 Other | | 0.06717 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138199.0 ave 138199 max 138199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138199 Ave neighs/atom = 69.099500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.990668033733, Press = 2.54382771034707 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7893.0193 -7893.0193 -7959.5307 -7959.5307 257.40609 257.40609 23347.028 23347.028 1767.5004 1767.5004 20000 -7889.1885 -7889.1885 -7955.4308 -7955.4308 256.36421 256.36421 23425.806 23425.806 -3683.4122 -3683.4122 Loop time of 51.8434 on 1 procs for 1000 steps with 2000 atoms Performance: 1.667 ns/day, 14.401 hours/ns, 19.289 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 | 51.183 | 51.183 | 51.183 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14457 | 0.14457 | 0.14457 | 0.0 | 0.28 Output | 0.00018977 | 0.00018977 | 0.00018977 | 0.0 | 0.00 Modify | 0.4479 | 0.4479 | 0.4479 | 0.0 | 0.86 Other | | 0.06765 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138214.0 ave 138214 max 138214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138214 Ave neighs/atom = 69.107000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.087186170297, Press = -7.21627673519934 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7889.1885 -7889.1885 -7955.4308 -7955.4308 256.36421 256.36421 23425.806 23425.806 -3683.4122 -3683.4122 21000 -7892.7521 -7892.7521 -7957.5361 -7957.5361 250.72085 250.72085 23341.518 23341.518 2089.3338 2089.3338 Loop time of 49.7212 on 1 procs for 1000 steps with 2000 atoms Performance: 1.738 ns/day, 13.811 hours/ns, 20.112 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 | 49.114 | 49.114 | 49.114 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13638 | 0.13638 | 0.13638 | 0.0 | 0.27 Output | 0.00015766 | 0.00015766 | 0.00015766 | 0.0 | 0.00 Modify | 0.40658 | 0.40658 | 0.40658 | 0.0 | 0.82 Other | | 0.06396 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137958.0 ave 137958 max 137958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137958 Ave neighs/atom = 68.979000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.120877037055, Press = -0.8411940604194 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7892.7521 -7892.7521 -7957.5361 -7957.5361 250.72085 250.72085 23341.518 23341.518 2089.3338 2089.3338 22000 -7891.0943 -7891.0943 -7956.5094 -7956.5094 253.16319 253.16319 23398.025 23398.025 -1973.4868 -1973.4868 Loop time of 46.5059 on 1 procs for 1000 steps with 2000 atoms Performance: 1.858 ns/day, 12.918 hours/ns, 21.503 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 | 45.961 | 45.961 | 45.961 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12691 | 0.12691 | 0.12691 | 0.0 | 0.27 Output | 0.00015537 | 0.00015537 | 0.00015537 | 0.0 | 0.00 Modify | 0.35741 | 0.35741 | 0.35741 | 0.0 | 0.77 Other | | 0.06072 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138297.0 ave 138297 max 138297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138297 Ave neighs/atom = 69.148500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.172996515859, Press = -2.08657569542831 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7891.0943 -7891.0943 -7956.5094 -7956.5094 253.16319 253.16319 23398.025 23398.025 -1973.4868 -1973.4868 23000 -7891.3209 -7891.3209 -7957.5207 -7957.5207 256.19992 256.19992 23349.326 23349.326 1526.5349 1526.5349 Loop time of 46.478 on 1 procs for 1000 steps with 2000 atoms Performance: 1.859 ns/day, 12.911 hours/ns, 21.516 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 | 45.933 | 45.933 | 45.933 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12739 | 0.12739 | 0.12739 | 0.0 | 0.27 Output | 0.00020283 | 0.00020283 | 0.00020283 | 0.0 | 0.00 Modify | 0.35654 | 0.35654 | 0.35654 | 0.0 | 0.77 Other | | 0.06097 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138034.0 ave 138034 max 138034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138034 Ave neighs/atom = 69.017000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.143017246387, Press = -1.57744552528465 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7891.3209 -78 -7936.2093 -7936.2093 338.57187 338.57187 23404.365 23404.365 461.17861 461.17861 24000 -7851.7589 -7851.7589 -7936.7615 -7936.7615 328.96879 328.96879 23413.195 23413.195 -280.13316 -280.13316 Loop time of 53.0851 on 1 procs for 1000 steps with 2000 atoms Performance: 1.628 ns/day, 14.746 hours/ns, 18.838 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 | 52.43 | 52.43 | 52.43 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14392 | 0.14392 | 0.14392 | 0.0 | 0.27 Output | 0.00019304 | 0.00019304 | 0.00019304 | 0.0 | 0.00 Modify | 0.4437 | 0.4437 | 0.4437 | 0.0 | 0.84 Other | | 0.06715 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138941.0 ave 138941 max 138941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138941 Ave neighs/atom = 69.470500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.401783426407, Press = -0.0878621422913582 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7851.7589 -7851.7589 -7936.7615 -7936.7615 328.96879 328.96879 23413.195 23413.195 -280.13316 -280.13316 25000 -7849.0852 -7849.0852 -7935.7309 -7935.7309 335.32801 335.32801 23416.926 23416.926 -168.18062 -168.18062 Loop time of 53.1235 on 1 procs for 1000 steps with 2000 atoms Performance: 1.626 ns/day, 14.757 hours/ns, 18.824 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 | 52.464 | 52.464 | 52.464 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14457 | 0.14457 | 0.14457 | 0.0 | 0.27 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.4475 | 0.4475 | 0.4475 | 0.0 | 0.84 Other | | 0.06683 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442.00 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138787.0 ave 138787 max 138787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138787 Ave neighs/atom = 69.393500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.373852053317, Press = -0.892249031846247 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7849.0852 -7849.0852 -7935.7309 -7935.7309 335.32801 335.32801 23416.926 23416.926 -168.18062 -168.18062 26000 -7846.6744 -7846.6744 -7934.4973 -7934.4973 339.88356 339.88356 23409.837 23409.837 284.55342 284.55342 Loop time of 52.9888 on 1 procs for 1000 steps with 2000 atoms Performance: 1.631 ns/day, 14.719 hours/ns, 18.872 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 | 52.329 | 52.329 | 52.329 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.146 | 0.146 | 0.146 | 0.0 | 0.28 Output | 0.00015425 | 0.00015425 | 0.00015425 | 0.0 | 0.00 Modify | 0.44612 | 0.44612 | 0.44612 | 0.0 | 0.84 Other | | 0.06728 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138877.0 ave 138877 max 138877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138877 Ave neighs/atom = 69.438500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.318465098186, Press = -1.56898754788043 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7846.6744 -7846.6744 -7934.4973 -7934.4973 339.88356 339.88356 23409.837 23409.837 284.55342 284.55342 27000 -7853.1321 -7853.1321 -7936.2399 -7936.2399 321.63591 321.63591 23431.115 23431.115 -1205.6014 -1205.6014 Loop time of 52.8954 on 1 procs for 1000 steps with 2000 atoms Performance: 1.633 ns/day, 14.693 hours/ns, 18.905 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 | 52.238 | 52.238 | 52.238 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14433 | 0.14433 | 0.14433 | 0.0 | 0.27 Output | 0.00020468 | 0.00020468 | 0.00020468 | 0.0 | 0.00 Modify | 0.44664 | 0.44664 | 0.44664 | 0.0 | 0.84 Other | | 0.06655 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5426.00 ave 5426 max 5426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138878.0 ave 138878 max 138878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138878 Ave neighs/atom = 69.439000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.289685731387, Press = -0.124429462249984 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7853.1321 -7853.1321 -7936.2399 -7936.2399 321.63591 321.63591 23431.115 23431.115 -1205.6014 -1205.6014 28000 -7848.1446 -7848.1446 -7934.3887 -7934.3887 333.77342 333.77342 23405.436 23405.436 826.72059 826.72059 Loop time of 53.0273 on 1 procs for 1000 steps with 2000 atoms Performance: 1.629 ns/day, 14.730 hours/ns, 18.858 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 | 52.369 | 52.369 | 52.369 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1449 | 0.1449 | 0.1449 | 0.0 | 0.27 Output | 0.00015687 | 0.00015687 | 0.00015687 | 0.0 | 0.00 Modify | 0.44657 | 0.44657 | 0.44657 | 0.0 | 0.84 Other | | 0.06689 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439.00 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138712.0 ave 138712 max 138712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138712 Ave neighs/atom = 69.356000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.235554215861, Press = -1.58235091779851 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7848.1446 -7848.1446 -7934.3887 -7934.3887 333.77342 333.77342 23405.436 23405.436 826.72059 826.72059 29000 -7854.9769 -7854.9769 -7939.0062 -7939.0062 325.20196 325.20196 23439.372 23439.372 -1873.61 -1873.61 Loop time of 52.1734 on 1 procs for 1000 steps with 2000 atoms Performance: 1.656 ns/day, 14.493 hours/ns, 19.167 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 | 51.537 | 51.537 | 51.537 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14079 | 0.14079 | 0.14079 | 0.0 | 0.27 Output | 0.00015761 | 0.00015761 | 0.00015761 | 0.0 | 0.00 Modify | 0.42919 | 0.42919 | 0.42919 | 0.0 | 0.82 Other | | 0.06597 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138931.0 ave 138931 max 138931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138931 Ave neighs/atom = 69.465500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.164625414891, Press = -0.467124296740959 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7854.9769 -7854.9769 -7939.0062 -7939.0062 325.20196 325.20196 23439.372 23439.372 -1873.61 -1873.61 30000 -7848.2055 -7848.2055 -7933.8978 -7933.8978 331.63782 331.63782 23388.692 23388.692 1760.8174 1760.8174 Loop time of 50.3293 on 1 procs for 1000 steps with 2000 atoms Performance: 1.717 ns/day, 13.980 hours/ns, 19.869 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 | 49.732 | 49.732 | 49.732 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13477 | 0.13477 | 0.13477 | 0.0 | 0.27 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.39865 | 0.39865 | 0.39865 | 0.0 | 0.79 Other | | 0.06351 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138567.0 ave 138567 max 138567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138567 Ave neighs/atom = 69.283500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.199748541952, Press = 0.910134019352296 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7848.2055 -7848.2055 -7933.8978 -7933.8978 331.63782 331.63782 23388.692 23388.692 1760.8174 1760.8174 31000 -7847.684 -7847.684 -7933.5911 -7933.5911 332.4692 332.4692 23453.768 23453.768 -2746.0138 -2746.0138 Loop time of 47.7516 on 1 procs for 1000 steps with 2000 atoms Performance: 1.809 ns/day, 13.264 hours/ns, 20.942 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 | 47.207 | 47.207 | 47.207 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12581 | 0.12581 | 0.12581 | 0.0 | 0.26 Output | 0.00015667 | 0.00015667 | 0.00015667 | 0.0 | 0.00 Modify | 0.3576 | 0.3576 | 0.3576 | 0.0 | 0.75 Other | | 0.06111 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139042.0 ave 139042 max 139042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139042 Ave neighs/atom = 69.521000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.267266005883, Press = -3.22776493636269 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7847.684 -7847.684 -7933.5911 -7933.5911 332.4692 332.4692 23453.768 23453.768 -2746.0138 -2746.0138 32000 -7847.9081 -7847.9081 -7933.0037 -7933.0037 329.3286 329.3286 23393.554 23393.554 1899.5805 1899.5805 Loop time of 47.2514 on 1 procs for 1000 steps with 2000 atoms Performance: 1.829 ns/day, 13.125 hours/ns, 21.163 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 | 46.707 | 46.707 | 46.707 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12659 | 0.12659 | 0.12659 | 0.0 | 0.27 Output | 0.00015741 | 0.00015741 | 0.00015741 | 0.0 | 0.00 Modify | 0.35633 | 0.35633 | 0.35633 | 0.0 | 0.75 Other | | 0.06085 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438.00 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138712.0 ave 138712 max 138712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138712 Ave neighs/atom = 69.356000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.452381891232, Press = 2.62799822853649 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7847.9081 -7847.9081 -7933.0037 -7933.0037 329.3286 329.3286 23393.554 23393.554 1899.5805 1899.5805 33000 -7848.7142 -7848.7142 -7934.6329 -7934.6329 332.51404 332.51404 23413.992 23413.992 -81.186951 -81.186951 Loop time of 47.3796 on 1 procs for 1000 steps with 2000 atoms Performance: 1.824 ns/day, 13.161 hours/ns, 21.106 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 | 46.835 | 46.835 | 46.835 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12651 | 0.12651 | 0.12651 | 0.0 | 0.27 Output | 0.00020551 | 0.00020551 | 0.00020551 | 0.0 | 0.00 Modify | 0.35698 | 0.35698 | 0.35698 | 0.0 | 0.75 Other | | 0.0607 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139048.0 ave 139048 max 139048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139048 Ave neighs/atom = 69.524000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.492976585182, Press = -3.54631973503574 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7848.7142 -7848.7142 -7934.6329 -7934.6329 332.51404 332.51404 23413.992 23413.992 -81.186951 -81.186951 34000 -7846.7243 -7846.7243 -7933.5847 -7933.5847 336.15865 336.15865 23437.121 23437.121 -1237.1703 -1237.1703 Loop time of 47.341 on 1 procs for 1000 steps with 2000 atoms Performance: 1.825 ns/day, 13.150 hours/ns, 21.123 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 | 46.795 | 46.795 | 46.795 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12647 | 0.12647 | 0.12647 | 0.0 | 0.27 Output | 0.00015405 | 0.00015405 | 0.00015405 | 0.0 | 0.00 Modify | 0.35811 | 0.35811 | 0.35811 | 0.0 | 0.76 Other | | 0.06115 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460.00 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138751.0 ave 138751 max 138751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138751 Ave neighs/atom = 69.375500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.616860227435, Press = 1.22318406786064 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7846.7243 -7846.7243 -7933.5847 -7933.5847 336.15865 336.15865 23437.121 23437.121 -1237.1703 -1237.1703 35000 -7848.724 -7848.724 -7935.8161 -7935.8161 337.05522 337.05522 23388.982 23388.982 1927.5235 1927.5235 Loop time of 47.4854 on 1 procs for 1000 steps with 2000 atoms Performance: 1.820 ns/day, 13.190 hours/ns, 21.059 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 | 46.94 | 46.94 | 46.94 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12603 | 0.12603 | 0.12603 | 0.0 | 0.27 Output | 0.00015797 | 0.00015797 | 0.00015797 | 0.0 | 0.00 Modify | 0.35915 | 0.35915 | 0.35915 | 0.0 | 0.76 Other | | 0.06044 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430.00 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138735.0 ave 138735 max 138735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138735 Ave neighs/atom = 69.367500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.636120461902, Press = -1.92040031842788 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7848.724 -7848.724 -7935.8161 -7935.8161 337.05522 337.05522 23388.982 23388.982 1927.5235 1927.5235 36000 -7849.0332 -7849.0332 -7935.9337 -7935.9337 336.31408 336.31408 23445.348 23445.348 -1863.9865 -1863.9865 Loop time of 47.816 on 1 procs for 1000 steps with 2000 atoms Performance: 1.807 ns/day, 13.282 hours/ns, 20.914 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 | 47.272 | 47.272 | 47.272 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12644 | 0.12644 | 0.12644 | 0.0 | 0.26 Output | 0.00020043 | 0.00020043 | 0.00020043 | 0.0 | 0.00 Modify | 0.35743 | 0.35743 | 0.35743 | 0.0 | 0.75 Other | | 0.06006 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138997.0 ave 138997 max 138997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138997 Ave neighs/atom = 69.498500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.76191048844, Press = 0.0860785022454451 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7849.0332 -7849.0332 -7935.9337 -7935.9337 336.31408 336.31408 23445.348 23445.348 -1863.9865 -1863.9865 37000 -7846.6258 -7846.6258 -7933.2269 -7933.2269 335.15518 335.15518 23392.536 23392.536 1920.9253 1920.9253 Loop time of 47.8921 on 1 procs for 1000 steps with 2000 atoms Performance: 1.804 ns/day, 13.303 hours/ns, 20.880 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 | 47.347 | 47.347 | 47.347 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12712 | 0.12712 | 0.12712 | 0.0 | 0.27 Output | 0.00020085 | 0.00020085 | 0.00020085 | 0.0 | 0.00 Modify | 0.35708 | 0.35708 | 0.35708 | 0.0 | 0.75 Other | | 0.06072 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138446.0 ave 138446 max 138446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138446 Ave neighs/atom = 69.223000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.799458062588, Press = -0.736884902707276 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7846.6258 -7846.6258 -7933.2269 -7933.2269 335.15518 335.15518 23392.536 23392.536 1920.9253 1920.9253 38000 -7847.7956 -7847.7956 -7936.2089 -7936.2089 342.16867 342.16867 23475.977 23475.977 -3875.8623 -3875.8623 Loop time of 48.775 on 1 procs for 1000 steps with 2000 atoms Performance: 1.771 ns/day, 13.549 hours/ns, 20.502 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 | 48.23 | 48.23 | 48.23 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12717 | 0.12717 | 0.12717 | 0.0 | 0.26 Output | 0.00015636 | 0.00015636 | 0.00015636 | 0.0 | 0.00 Modify | 0.35609 | 0.35609 | 0.35609 | 0.0 | 0.73 Other | | 0.06133 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138967.0 ave 138967 max 138967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138967 Ave neighs/atom = 69.483500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.926213761294, Press = -1.28948928681628 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7847.7956 -7847.7956 -7936.2089 -7936.2089 342.16867 342.16867 23475.977 23475.977 -3875.8623 -3875.8623 39000 -7850.1824 -7850.1824 -7935.8664 -7935.8664 331.60598 331.60598 23361.544 23361.544 3459.5432 3459.5432 Loop time of 47.5109 on 1 procs for 1000 steps with 2000 atoms Performance: 1.819 ns/day, 13.197 hours/ns, 21.048 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 | 46.967 | 46.967 | 46.967 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1251 | 0.1251 | 0.1251 | 0.0 | 0.26 Output | 0.00019736 | 0.00019736 | 0.00019736 | 0.0 | 0.00 Modify | 0.35732 | 0.35732 | 0.35732 | 0.0 | 0.75 Other | | 0.06115 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5390.00 ave 5390 max 5390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138484.0 ave 138484 max 138484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138484 Ave neighs/atom = 69.242000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923696768161, Press = 0.38361847824284 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7850.1824 -7850.1824 -7935.8664 -7935.8664 331.60598 331.60598 23361.544 23361.544 3459.5432 3459.5432 40000 -7847.7073 -7847.7073 -7933.7686 -7933.7686 333.06601 333.06601 23449.05 23449.05 -1733.0217 -1733.0217 Loop time of 47.7859 on 1 procs for 1000 steps with 2000 atoms Performance: 1.808 ns/day, 13.274 hours/ns, 20.927 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 | 47.23 | 47.23 | 47.23 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12839 | 0.12839 | 0.12839 | 0.0 | 0.27 Output | 0.00015695 | 0.00015695 | 0.00015695 | 0.0 | 0.00 Modify | 0.36576 | 0.36576 | 0.36576 | 0.0 | 0.77 Other | | 0.0615 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139091.0 ave 139091 max 139091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139091 Ave neighs/atom = 69.545500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892813077419, Press = -0.903886560256539 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7847.7073 -7847.7073 -7933.7686 -7933.7686 333.06601 333.06601 23449.05 23449.05 -1733.0217 -1733.0217 41000 -7846.3937 -7846.3937 -7933.8942 -7933.8942 338.63616 338.63616 23405.856 23405.856 572.7716 572.7716 Loop time of 48.4399 on 1 procs for 1000 steps with 2000 atoms Performance: 1.784 ns/day, 13.456 hours/ns, 20.644 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 | 47.871 | 47.871 | 47.871 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12857 | 0.12857 | 0.12857 | 0.0 | 0.27 Output | 0.00021115 | 0.00021115 | 0.00021115 | 0.0 | 0.00 Modify | 0.3771 | 0.3771 | 0.3771 | 0.0 | 0.78 Other | | 0.06255 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412.00 ave 5412 max 5412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138654.0 ave 138654 max 138654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138654 Ave neighs/atom = 69.327000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.868006335837, Press = 0.346034123726712 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7846.3937 -7846.3937 -7933.8942 -7933.8942 338.63616 338.63616 23405.856 23405.856 572.7716 572.7716 42000 -7848.984 -7848.984 -7934.8375 -7934.8375 332.26179 332.26179 23437.925 23437.925 -1734.2346 -1734.2346 Loop time of 48.9605 on 1 procs for 1000 steps with 2000 atoms Performance: 1.765 ns/day, 13.600 hours/ns, 20.425 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 | 48.388 | 48.388 | 48.388 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13048 | 0.13048 | 0.13048 | 0.0 | 0.27 Output | 0.00019008 | 0.00019008 | 0.00019008 | 0.0 | 0.00 Modify | 0.37877 | 0.37877 | 0.37877 | 0.0 | 0.77 Other | | 0.06301 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5425.00 ave 5425 max 5425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138923.0 ave 138923 max 138923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138923 Ave neighs/atom = 69.461500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.964394267061, Press = -0.936287809112908 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7848.984 -7848.984 -7934.8375 -7934.8375 332.26179 332.26179 23437.925 23437.925 -1734.2346 -1734.2346 43000 -7847.0957 -7847.0957 -7933.8711 -7933.8711 335.83008 335.83008 23413.262 23413.262 211.70792 211.70792 Loop time of 47.787 on 1 procs for 1000 steps with 2000 atoms Performance: 1.808 ns/day, 13.274 hours/ns, 20.926 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 | 47.228 | 47.228 | 47.228 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12845 | 0.12845 | 0.12845 | 0.0 | 0.27 Output | 0.00015624 | 0.00015624 | 0.00015624 | 0.0 | 0.00 Modify | 0.36955 | 0.36955 | 0.36955 | 0.0 | 0.77 Other | | 0.06132 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434.00 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138720.0 ave 138720 max 138720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138720 Ave neighs/atom = 69.360000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.975328741142, Press = 0.318433200743246 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7847.0957 -7847.0957 -7933.8711 -7933.8711 335.83008 335.83008 23413.262 23413.262 211.70792 211.70792 44000 -7847.9317 -7847.9317 -7933.0636 -7933.0636 329.46915 329.46915 23412.234 23412.234 550.26517 550.26517 Loop time of 46.866 on 1 procs for 1000 steps with 2000 atoms Performance: 1.844 ns/day, 13.018 hours/ns, 21.337 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 | 46.32 | 46.32 | 46.32 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12668 | 0.12668 | 0.12668 | 0.0 | 0.27 Output | 0.00015704 | 0.00015704 | 0.00015704 | 0.0 | 0.00 Modify | 0.35836 | 0.35836 | 0.35836 | 0.0 | 0.76 Other | | 0.0606 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138925.0 ave 138925 max 138925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138925 Ave neighs/atom = 69.462500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.091673103171, Press = -2.87369535143952 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7847.9317 -7847.9317 -7933.0636 -7933.0636 329.46915 329.46915 23412.234 23412.234 550.26517 550.26517 45000 -7848.0882 -7848.0882 -7933.1144 -7933.1144 329.06004 329.06004 23421.167 23421.167 -278.2752 -278.2752 Loop time of 46.7715 on 1 procs for 1000 steps with 2000 atoms Performance: 1.847 ns/day, 12.992 hours/ns, 21.381 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 | 46.228 | 46.228 | 46.228 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1263 | 0.1263 | 0.1263 | 0.0 | 0.27 Output | 0.00015696 | 0.00015696 | 0.00015696 | 0.0 | 0.00 Modify | 0.35674 | 0.35674 | 0.35674 | 0.0 | 0.76 Other | | 0.06058 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138845.0 ave 138845 max 138845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138845 Ave neighs/atom = 69.422500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.085277694057, Press = 1.79826190354169 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7848.0882 -7848.0882 -7933.1144 -7933.1144 329.06004 329.06004 23421.167 23421.167 -278.2752 -278.2752 46000 -7850.8952 -7850.8952 -7937.2803 -7937.2803 334.31944 334.31944 23383.357 23383.357 2043.7444 2043.7444 Loop time of 46.7073 on 1 procs for 1000 steps with 2000 atoms Performance: 1.850 ns/day, 12.974 hours/ns, 21.410 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 | 46.162 | 46.162 | 46.162 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12618 | 0.12618 | 0.12618 | 0.0 | 0.27 Output | 0.00015661 | 0.00015661 | 0.00015661 | 0.0 | 0.00 Modify | 0.35829 | 0.35829 | 0.35829 | 0.0 | 0.77 Other | | 0.06022 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430.00 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138829.0 ave 138829 max 138829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138829 Ave neighs/atom = 69.414500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.088119963129, Press = -1.85373349661145 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7850.8952 -7850.8952 -7937.2803 -7937.2803 334.31944 334.31944 23383.357 23383.357 2043.7444 2043.7444 47000 -7846.1569 -7846.1569 -7934.4484 -7934.4484 341.69687 341.69687 23434.581 23434.581 -1118.694 -1118.694 Loop time of 47.0649 on 1 procs for 1000 steps with 2000 atoms Performance: 1.836 ns/day, 13.074 hours/ns, 21.247 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 | 46.52 | 46.52 | 46.52 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1261 | 0.1261 | 0.1261 | 0.0 | 0.27 Output | 0.00015662 | 0.00015662 | 0.00015662 | 0.0 | 0.00 Modify | 0.35861 | 0.35861 | 0.35861 | 0.0 | 0.76 Other | | 0.0604 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438.00 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138959.0 ave 138959 max 138959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138959 Ave neighs/atom = 69.479500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.145928747768, Press = 0.694806576182718 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7846.1569 -7846.1569 -7934.4484 -7934.4484 341.69687 341.69687 23434.581 23434.581 -1118.694 -1118.694 48000 -7849.6545 -7849.6545 -7935.1086 -7935.1086 330.71629 330.71629 23397.103 23397.103 1199.6347 1199.6347 Loop time of 46.5681 on 1 procs for 1000 steps with 2000 atoms Performance: 1.855 ns/day, 12.936 hours/ns, 21.474 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 | 46.023 | 46.023 | 46.023 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1265 | 0.1265 | 0.1265 | 0.0 | 0.27 Output | 0.00015811 | 0.00015811 | 0.00015811 | 0.0 | 0.00 Modify | 0.35809 | 0.35809 | 0.35809 | 0.0 | 0.77 Other | | 0.06041 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138807.0 ave 138807 max 138807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138807 Ave neighs/atom = 69.403500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.169209454853, Press = -1.38722567047517 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7849.6545 -7849.6545 -7935.1086 -7935.1086 330.71629 330.71629 23397.103 23397.103 1199.6347 1199.6347 49000 -7852.9467 -7852.9467 -7937.9337 -7937.9337 328.90851 328.90851 23467.186 23467.186 -4031.3341 -4031.3341 Loop time of 46.5555 on 1 procs for 1000 steps with 2000 atoms Performance: 1.856 ns/day, 12.932 hours/ns, 21.480 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 | 46.009 | 46.009 | 46.009 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12774 | 0.12774 | 0.12774 | 0.0 | 0.27 Output | 0.00015682 | 0.00015682 | 0.00015682 | 0.0 | 0.00 Modify | 0.35818 | 0.35818 | 0.35818 | 0.0 | 0.77 Other | | 0.06026 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462.00 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138857.0 ave 138857 max 138857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138857 Ave neighs/atom = 69.428500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.165460724569, Press = 1.42756052367915 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7852.9467 -7852.9467 -7937.9337 -7937.9337 328.90851 328.90851 23467.186 23467.186 -4031.3341 -4031.3341 50000 -7848.3681 -7848.3681 -7934.9322 -7934.9322 335.01196 335.01196 23358.831 23358.831 3667.9888 3667.9888 Loop time of 46.6773 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.966 hours/ns, 21.424 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 | 46.132 | 46.132 | 46.132 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12582 | 0.12582 | 0.12582 | 0.0 | 0.27 Output | 0.00015655 | 0.00015655 | 0.00015655 | 0.0 | 0.00 Modify | 0.35826 | 0.35826 | 0.35826 | 0.0 | 0.77 Other | | 0.0606 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427.00 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138393.0 ave 138393 max 138393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138393 Ave neighs/atom = 69.196500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.100280712463, Press = -1.21464797216579 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7848.3681 -7848.3681 -7934.9322 -7934.9322 335.01196 335.01196 23358.831 23358.831 3667.9888 3667.9888 51000 -7850.9438 -7850.9438 -7934.0831 -7934.0831 321.75758 321.75758 23443.579 23443.579 -2119.2747 -2119.2747 Loop time of 53.1221 on 1 procs for 1000 steps with 2000 atoms Performance: 1.626 ns/day, 14.756 hours/ns, 18.825 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 | 52.461 | 52.461 | 52.461 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14685 | 0.14685 | 0.14685 | 0.0 | 0.28 Output | 0.0001889 | 0.0001889 | 0.0001889 | 0.0 | 0.00 Modify | 0.44742 | 0.44742 | 0.44742 | 0.0 | 0.84 Other | | 0.06713 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139252.0 ave 139252 max 139252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139252 Ave neighs/atom = 69.626000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.103607232624, Press = -0.445350329510262 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7850.9438 -7850.9438 -7934.0831 -7934.0831 321.75758 321.75758 23443.579 23443.579 -2119.2747 -2119.2747 52000 -7848.9336 -7848.9336 -7937.687 -7937.687 343.48491 343.48491 23394.144 23394.144 1087.6456 1087.6456 Loop time of 51.7592 on 1 procs for 1000 steps with 2000 atoms Performance: 1.669 ns/day, 14.378 hours/ns, 19.320 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 | 51.119 | 51.119 | 51.119 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14236 | 0.14236 | 0.14236 | 0.0 | 0.28 Output | 0.00015296 | 0.00015296 | 0.00015296 | 0.0 | 0.00 Modify | 0.43251 | 0.43251 | 0.43251 | 0.0 | 0.84 Other | | 0.06571 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138699.0 ave 138699 max 138699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138699 Ave neighs/atom = 69.349500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.107979838376, Press = 0.317126385661014 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7848.9336 -7848.9336 -7937.687 -7937.687 343.48491 343.48491 23394.144 23394.144 1087.6456 1087.6456 53000 -7855.5676 -7855.5676 -7938.9624 -7938.9624 322.74661 322.74661 23428.324 23428.324 -1546.521 -1546.521 Loop time of 46.6244 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.951 hours/ns, 21.448 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 | 46.08 | 46.08 | 46.08 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12619 | 0.12619 | 0.12619 | 0.0 | 0.27 Output | 0.00015558 | 0.00015558 | 0.00015558 | 0.0 | 0.00 Modify | 0.35713 | 0.35713 | 0.35713 | 0.0 | 0.77 Other | | 0.06097 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439.00 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138925.0 ave 138925 max 138925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138925 Ave neighs/atom = 69.462500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.063022163796, Press = -1.23113510359732 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7855.5676 -7855.5676 -7938.9624 -7938.9624 322.74661 322.74661 23428.324 23428.324 -1546.521 -1546.521 54000 -7847.7709 -7847.7709 -7933.9582 -7933.9582 333.5538 333.5538 23394.439 23394.439 1314.1674 1314.1674 Loop time of 46.639 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.955 hours/ns, 21.441 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 | 46.095 | 46.095 | 46.095 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12681 | 0.12681 | 0.12681 | 0.0 | 0.27 Output | 0.00015586 | 0.00015586 | 0.00015586 | 0.0 | 0.00 Modify | 0.35632 | 0.35632 | 0.35632 | 0.0 | 0.76 Other | | 0.06069 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138607.0 ave 138607 max 138607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138607 Ave neighs/atom = 69.303500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.027021403681, Press = 2.14361530318172 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7847.7709 -7847.7709 -7933.9582 -7933.9582 333.5538 333.5538 23394.439 23394.439 1314.1674 1314.1674 55000 -7851.1063 -7851.1063 -7936.1097 -7936.1097 328.97193 328.97193 23419.393 23419.393 -502.84683 -502.84683 Loop time of 54.3351 on 1 procs for 1000 steps with 2000 atoms Performance: 1.590 ns/day, 15.093 hours/ns, 18.404 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 | 53.689 | 53.689 | 53.689 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14293 | 0.14293 | 0.14293 | 0.0 | 0.26 Output | 0.00015458 | 0.00015458 | 0.00015458 | 0.0 | 0.00 Modify | 0.43758 | 0.43758 | 0.43758 | 0.0 | 0.81 Other | | 0.06581 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138934.0 ave 138934 max 138934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138934 Ave neighs/atom = 69.467000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.007844703448, Press = -2.63653006212388 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7851.1063 -7851.1063 -7936.1097 -7936.1097 328.97193 328.97193 23419.393 23419.393 -502.84683 -502.84683 56000 -7850.3761 -7850.3761 -7933.8118 -7933.8118 322.9048 322.9048 23429.703 23429.703 -1147.5009 -1147.5009 Loop time of 52.8009 on 1 procs for 1000 steps with 2000 atoms Performance: 1.636 ns/day, 14.667 hours/ns, 18.939 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 | 52.141 | 52.141 | 52.141 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1462 | 0.1462 | 0.1462 | 0.0 | 0.28 Output | 0.00024094 | 0.00024094 | 0.00024094 | 0.0 | 0.00 Modify | 0.44754 | 0.44754 | 0.44754 | 0.0 | 0.85 Other | | 0.06603 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138693.0 ave 138693 max 138693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138693 Ave neighs/atom = 69.346500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.982490446119, Press = 1.31216404615394 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7850.3761 -7850.3761 -7933.8118 -7933.8118 322.9048 322.9048 23429.703 23429.703 -1147.5009 -1147.5009 57000 -7847.9704 -7847.9704 -7934.6616 -7934.6616 335.5041 335.5041 23394.311 23394.311 1436.8893 1436.8893 Loop time of 46.5878 on 1 procs for 1000 steps with 2000 atoms Performance: 1.855 ns/day, 12.941 hours/ns, 21.465 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.994 | 45.994 | 45.994 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1317 | 0.1317 | 0.1317 | 0.0 | 0.28 Output | 0.00015567 | 0.00015567 | 0.00015567 | 0.0 | 0.00 Modify | 0.39604 | 0.39604 | 0.39604 | 0.0 | 0.85 Other | | 0.06583 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432.00 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138738.0 ave 138738 max 138738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138738 Ave neighs/atom = 69.369000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.924222223158, Press = -0.431090146570785 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7847.9704 -7847.9704 -7934.6616 -7934.6616 335.5041 335.5041 23394.311 23394.311 1436.8893 1436.8893 58000 -7851.5382 -7851.5382 -7935.9592 -7935.9592 326.71815 326.71815 23425.062 23425.062 -1088.3638 -1088.3638 Loop time of 41.6769 on 1 procs for 1000 steps with 2000 atoms Performance: 2.073 ns/day, 11.577 hours/ns, 23.994 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 | 41.139 | 41.139 | 41.139 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12083 | 0.12083 | 0.12083 | 0.0 | 0.29 Output | 0.00015292 | 0.00015292 | 0.00015292 | 0.0 | 0.00 Modify | 0.35232 | 0.35232 | 0.35232 | 0.0 | 0.85 Other | | 0.06488 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428.00 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138837.0 ave 138837 max 138837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138837 Ave neighs/atom = 69.418500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.915464714887, Press = 0.605649570298774 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7851.5382 -7851.5382 -7935.9592 -7935.9592 326.71815 326.71815 23425.062 23425.062 -1088.3638 -1088.3638 59000 -7851.4227 -7851.4227 -7936.765 -7936.765 330.28346 330.28346 23372.115 23372.115 2652.1196 2652.1196 Loop time of 41.7245 on 1 procs for 1000 steps with 2000 atoms Performance: 2.071 ns/day, 11.590 hours/ns, 23.967 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 | 41.187 | 41.187 | 41.187 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1205 | 0.1205 | 0.1205 | 0.0 | 0.29 Output | 0.0001557 | 0.0001557 | 0.0001557 | 0.0 | 0.00 Modify | 0.35202 | 0.35202 | 0.35202 | 0.0 | 0.84 Other | | 0.0644 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429.00 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138722.0 ave 138722 max 138722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138722 Ave neighs/atom = 69.361000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917675668818, Press = -1.2156162773665 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7851.4227 -7851.4227 -7936.765 -7936.765 330.28346 330.28346 23372.115 23372.115 2652.1196 2652.1196 60000 -7850.4185 -7850.4185 -7934.828 -7934.828 326.67319 326.67319 23470.341 23470.341 -4016.5896 -4016.5896 Loop time of 41.6516 on 1 procs for 1000 steps with 2000 atoms Performance: 2.074 ns/day, 11.570 hours/ns, 24.009 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 | 41.112 | 41.112 | 41.112 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1207 | 0.1207 | 0.1207 | 0.0 | 0.29 Output | 0.00015408 | 0.00015408 | 0.00015408 | 0.0 | 0.00 Modify | 0.35323 | 0.35323 | 0.35323 | 0.0 | 0.85 Other | | 0.0652 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138967.0 ave 138967 max 138967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138967 Ave neighs/atom = 69.483500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917746195971, Press = 0.295400108428766 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7850.4185 -7850.4185 -7934.828 -7934.828 326.67319 326.67319 23470.341 23470.341 -4016.5896 -4016.5896 61000 -7851.6416 -7851.6416 -7939.1409 -7939.1409 338.63139 338.63139 23387.335 23387.335 1609.8382 1609.8382 Loop time of 41.9458 on 1 procs for 1000 steps with 2000 atoms Performance: 2.060 ns/day, 11.652 hours/ns, 23.840 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 | 41.405 | 41.405 | 41.405 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12096 | 0.12096 | 0.12096 | 0.0 | 0.29 Output | 0.00015443 | 0.00015443 | 0.00015443 | 0.0 | 0.00 Modify | 0.35432 | 0.35432 | 0.35432 | 0.0 | 0.84 Other | | 0.0653 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138410.0 ave 138410 max 138410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138410 Ave neighs/atom = 69.205000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.912135451105, Press = 0.393444114547245 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7851.6416 -7851.6416 -7939.1409 -7939.1409 338.63139 338.63139 23387.335 23387.335 1609.8382 1609.8382 62000 -7848.3238 -7848.3238 -7935.1636 -7935.1636 336.0789 336.0789 23434.443 23434.443 -1087.5627 -1087.5627 Loop time of 47.7181 on 1 procs for 1000 steps with 2000 atoms Performance: 1.811 ns/day, 13.255 hours/ns, 20.956 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 | 47.172 | 47.172 | 47.172 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12698 | 0.12698 | 0.12698 | 0.0 | 0.27 Output | 0.00015423 | 0.00015423 | 0.00015423 | 0.0 | 0.00 Modify | 0.35867 | 0.35867 | 0.35867 | 0.0 | 0.75 Other | | 0.06008 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138768.0 ave 138768 max 138768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138768 Ave neighs/atom = 69.384000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.916116277994, Press = -0.771260151818179 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7848.3238 -7848.3238 -7935.1636 -7935.1636 336.0789 336.0789 23434.443 23434.443 -1087.5627 -1087.5627 63000 -7851.0823 -7851.0823 -7935.5916 -7935.5916 327.05946 327.05946 23390.642 23390.642 1522.2514 1522.2514 Loop time of 47.0223 on 1 procs for 1000 steps with 2000 atoms Performance: 1.837 ns/day, 13.062 hours/ns, 21.266 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 | 46.477 | 46.477 | 46.477 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12634 | 0.12634 | 0.12634 | 0.0 | 0.27 Output | 0.0001569 | 0.0001569 | 0.0001569 | 0.0 | 0.00 Modify | 0.35904 | 0.35904 | 0.35904 | 0.0 | 0.76 Other | | 0.05958 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427.00 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138605.0 ave 138605 max 138605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138605 Ave neighs/atom = 69.302500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.925121792371, Press = 0.758821441424838 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7851.0823 -7851.0823 -7935.5916 -7935.5916 327.05946 327.05946 23390.642 23390.642 1522.2514 1522.2514 64000 -7846.8971 -7846.8971 -7933.8545 -7933.8545 336.53421 336.53421 23417.669 23417.669 233.27202 233.27202 Loop time of 46.8119 on 1 procs for 1000 steps with 2000 atoms Performance: 1.846 ns/day, 13.003 hours/ns, 21.362 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 | 46.266 | 46.266 | 46.266 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12826 | 0.12826 | 0.12826 | 0.0 | 0.27 Output | 0.0001544 | 0.0001544 | 0.0001544 | 0.0 | 0.00 Modify | 0.35857 | 0.35857 | 0.35857 | 0.0 | 0.77 Other | | 0.0594 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138972.0 ave 138972 max 138972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138972 Ave neighs/atom = 69.486000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.955268421288, Press = -1.09469108560452 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7846.8971 -7846.8971 -7933.8545 -7933.8545 336.53421 336.53421 23417.669 23417.669 233.27202 233.27202 65000 -7851.0985 -7851.0985 -7937.1088 -7937.1088 332.86859 332.86859 23429.35 23429.35 -1114.663 -1114.663 Loop time of 47.0564 on 1 procs for 1000 steps with 2000 atoms Performance: 1.836 ns/day, 13.071 hours/ns, 21.251 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 | 46.511 | 46.511 | 46.511 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1269 | 0.1269 | 0.1269 | 0.0 | 0.27 Output | 0.00015448 | 0.00015448 | 0.00015448 | 0.0 | 0.00 Modify | 0.35806 | 0.35806 | 0.35806 | 0.0 | 0.76 Other | | 0.06 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138681.0 ave 138681 max 138681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138681 Ave neighs/atom = 69.340500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.962500656858, Press = 1.82660616008222 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7851.0985 -7851.0985 -7937.1088 -7937.1088 332.86859 332.86859 23429.35 23429.35 -1114.663 -1114.663 66000 -7847.2473 -7847.2473 -7934.1376 -7934.1376 336.27429 336.27429 23405.077 23405.077 986.82452 986.82452 Loop time of 46.8132 on 1 procs for 1000 steps with 2000 atoms Performance: 1.846 ns/day, 13.004 hours/ns, 21.361 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 | 46.267 | 46.267 | 46.267 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.128 | 0.128 | 0.128 | 0.0 | 0.27 Output | 0.00015904 | 0.00015904 | 0.00015904 | 0.0 | 0.00 Modify | 0.35921 | 0.35921 | 0.35921 | 0.0 | 0.77 Other | | 0.05889 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467.00 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138647.0 ave 138647 max 138647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138647 Ave neighs/atom = 69.323500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923078842571, Press = -1.15848371205006 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7847.2473 -7847.2473 -7934.1376 -7934.1376 336.27429 336.27429 23405.077 23405.077 986.82452 986.82452 67000 -7847.5789 -7847.5789 -7934.3004 -7934.3004 335.62136 335.62136 23413.737 23413.737 190.67397 190.67397 Loop time of 46.9261 on 1 procs for 1000 steps with 2000 atoms Performance: 1.841 ns/day, 13.035 hours/ns, 21.310 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 | 46.381 | 46.381 | 46.381 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12712 | 0.12712 | 0.12712 | 0.0 | 0.27 Output | 0.00015558 | 0.00015558 | 0.00015558 | 0.0 | 0.00 Modify | 0.35793 | 0.35793 | 0.35793 | 0.0 | 0.76 Other | | 0.05955 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138817.0 ave 138817 max 138817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138817 Ave neighs/atom = 69.408500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.925888116081, Press = -0.0683809188103961 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7847.5789 -7847.5789 -7934.3004 -7934.3004 335.62136 335.62136 23413.737 23413.737 190.67397 190.67397 68000 -7849.4646 -7849.4646 -7933.8099 -7933.8099 326.42511 326.42511 23412.887 23412.887 470.00958 470.00958 Loop time of 46.811 on 1 procs for 1000 steps with 2000 atoms Performance: 1.846 ns/day, 13.003 hours/ns, 21.363 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 | 46.265 | 46.265 | 46.265 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12746 | 0.12746 | 0.12746 | 0.0 | 0.27 Output | 0.00019945 | 0.00019945 | 0.00019945 | 0.0 | 0.00 Modify | 0.35945 | 0.35945 | 0.35945 | 0.0 | 0.77 Other | | 0.05929 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138836.0 ave 138836 max 138836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138836 Ave neighs/atom = 69.418000 Neighbor list builds = 0 Dangerous builds = 0 23414.9841924616 LAMMPS calculation completed Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7858.9036 -7858.9036 -7939.9466 -7939.9466 313.64481 313.64481 23441.639 23441.639 -2372.3649 -2372.3649 69000 -7860.896 -7860.896 -7940.0302 -7940.0302 306.25779 306.25779 23448.615 23448.615 -3250.4756 -3250.4756 Loop time of 46.8168 on 1 procs for 1000 steps with 2000 atoms Performance: 1.845 ns/day, 13.005 hours/ns, 21.360 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 | 46.27 | 46.27 | 46.27 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12486 | 0.12486 | 0.12486 | 0.0 | 0.27 Output | 0.0001559 | 0.0001559 | 0.0001559 | 0.0 | 0.00 Modify | 0.36004 | 0.36004 | 0.36004 | 0.0 | 0.77 Other | | 0.06139 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5420.00 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138461.0 ave 138461 max 138461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138461 Ave neighs/atom = 69.230500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.785060872182, Press = 2.79435314320481 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7860.896 -7860.896 -7940.0302 -7940.0302 306.25779 306.25779 23448.615 23448.615 -3250.4756 -3250.4756 70000 -7856.7925 -7856.7925 -7940.9188 -7940.9188 325.57765 325.57765 23380.614 23380.614 1731.9916 1731.9916 Loop time of 46.7677 on 1 procs for 1000 steps with 2000 atoms Performance: 1.847 ns/day, 12.991 hours/ns, 21.382 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 | 46.222 | 46.222 | 46.222 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12519 | 0.12519 | 0.12519 | 0.0 | 0.27 Output | 0.00015549 | 0.00015549 | 0.00015549 | 0.0 | 0.00 Modify | 0.35877 | 0.35877 | 0.35877 | 0.0 | 0.77 Other | | 0.06209 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138540.0 ave 138540 max 138540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138540 Ave neighs/atom = 69.270000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.774334560814, Press = 1.50547978910023 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -7856.7925 -7856.7925 -7940.9188 -7940.9188 325.57765 325.57765 23380.614 23380.614 1731.9916 1731.9916 71000 -7860.6064 -7860.6064 -7940.9577 -7940.9577 310.96805 310.96805 23373.463 23373.463 2119.0437 2119.0437 Loop time of 46.8212 on 1 procs for 1000 steps with 2000 atoms Performance: 1.845 ns/day, 13.006 hours/ns, 21.358 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 | 46.274 | 46.274 | 46.274 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12667 | 0.12667 | 0.12667 | 0.0 | 0.27 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.35925 | 0.35925 | 0.35925 | 0.0 | 0.77 Other | | 0.06152 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138720.0 ave 138720 max 138720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138720 Ave neighs/atom = 69.360000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.796785502597, Press = 0.377268846556815 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -7860.6064 -7860.6064 -7940.9577 -7940.9577 310.96805 310.96805 23373.463 23373.463 2119.0437 2119.0437 72000 -7859.9272 -7859.9272 -7939.7868 -7939.7868 309.06505 309.06505 23428.046 23428.046 -1463.4161 -1463.4161 Loop time of 46.6413 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.956 hours/ns, 21.440 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 | 46.093 | 46.093 | 46.093 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12632 | 0.12632 | 0.12632 | 0.0 | 0.27 Output | 0.00019903 | 0.00019903 | 0.00019903 | 0.0 | 0.00 Modify | 0.36017 | 0.36017 | 0.36017 | 0.0 | 0.77 Other | | 0.06124 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138884.0 ave 138884 max 138884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138884 Ave neighs/atom = 69.442000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.844777436119, Press = 0.534927673735525 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -7859.9272 -7859.9272 -7939.7868 -7939.7868 309.06505 309.06505 23428.046 23428.046 -1463.4161 -1463.4161 73000 -7857.5001 -7857.5001 -7939.0798 -7939.0798 315.72176 315.72176 23429.381 23429.381 -1745.3954 -1745.3954 Loop time of 42.4173 on 1 procs for 1000 steps with 2000 atoms Performance: 2.037 ns/day, 11.783 hours/ns, 23.575 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 | 41.87 | 41.87 | 41.87 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12232 | 0.12232 | 0.12232 | 0.0 | 0.29 Output | 0.000195 | 0.000195 | 0.000195 | 0.0 | 0.00 Modify | 0.35862 | 0.35862 | 0.35862 | 0.0 | 0.85 Other | | 0.06601 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462.00 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138460.0 ave 138460 max 138460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138460 Ave neighs/atom = 69.230000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.863061130842, Press = 1.48717386730898 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -7857.5001 -7857.5001 -7939.0798 -7939.0798 315.72176 315.72176 23429.381 23429.381 -1745.3954 -1745.3954 74000 -7867.191 -7867.191 -7945.0896 -7945.0896 301.47578 301.47578 23383.791 23383.791 739.77004 739.77004 Loop time of 41.8962 on 1 procs for 1000 steps with 2000 atoms Performance: 2.062 ns/day, 11.638 hours/ns, 23.869 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 | 41.355 | 41.355 | 41.355 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12141 | 0.12141 | 0.12141 | 0.0 | 0.29 Output | 0.00019844 | 0.00019844 | 0.00019844 | 0.0 | 0.00 Modify | 0.35397 | 0.35397 | 0.35397 | 0.0 | 0.84 Other | | 0.06556 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446.00 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138565.0 ave 138565 max 138565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138565 Ave neighs/atom = 69.282500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.848841774583, Press = 1.01799988956907 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -7867.191 -7867.191 -7945.0896 -7945.0896 301.47578 301.47578 23383.791 23383.791 739.77004 739.77004 75000 -7860.2739 -7860.2739 -7940.4564 -7940.4564 310.31462 310.31462 23393.271 23393.271 807.10504 807.10504 Loop time of 41.6251 on 1 procs for 1000 steps with 2000 atoms Performance: 2.076 ns/day, 11.563 hours/ns, 24.024 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 | 41.085 | 41.085 | 41.085 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12031 | 0.12031 | 0.12031 | 0.0 | 0.29 Output | 0.00015383 | 0.00015383 | 0.00015383 | 0.0 | 0.00 Modify | 0.35362 | 0.35362 | 0.35362 | 0.0 | 0.85 Other | | 0.06556 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444.00 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138594.0 ave 138594 max 138594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138594 Ave neighs/atom = 69.297000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.813078130152, Press = 1.1722971067245 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -7860.2739 -7860.2739 -7940.4564 -7940.4564 310.31462 310.31462 23393.271 23393.271 807.10504 807.10504 76000 -7860.0557 -7860.0557 -7941.3524 -7941.3524 314.62645 314.62645 23409.849 23409.849 -576.61054 -576.61054 Loop time of 41.6643 on 1 procs for 1000 steps with 2000 atoms Performance: 2.074 ns/day, 11.573 hours/ns, 24.001 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 | 41.125 | 41.125 | 41.125 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.29 Output | 0.00015514 | 0.00015514 | 0.00015514 | 0.0 | 0.00 Modify | 0.35279 | 0.35279 | 0.35279 | 0.0 | 0.85 Other | | 0.06495 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138844.0 ave 138844 max 138844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138844 Ave neighs/atom = 69.422000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.831138253554, Press = 0.436898084646194 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -7860.0557 -7860.0557 -7941.3524 -7941.3524 314.62645 314.62645 23409.849 23409.849 -576.61054 -576.61054 77000 -7859.9303 -7859.9303 -7942.5412 -7942.5412 319.71298 319.71298 23461.57 23461.57 -3751.8839 -3751.8839 Loop time of 41.6265 on 1 procs for 1000 steps with 2000 atoms Performance: 2.076 ns/day, 11.563 hours/ns, 24.023 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 | 41.087 | 41.087 | 41.087 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12101 | 0.12101 | 0.12101 | 0.0 | 0.29 Output | 0.00015279 | 0.00015279 | 0.00015279 | 0.0 | 0.00 Modify | 0.353 | 0.353 | 0.353 | 0.0 | 0.85 Other | | 0.06566 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138654.0 ave 138654 max 138654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138654 Ave neighs/atom = 69.327000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.815622974741, Press = 1.10153188455161 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -7859.9303 -7859.9303 -7942.5412 -7942.5412 319.71298 319.71298 23461.57 23461.57 -3751.8839 -3751.8839 78000 -7860.4126 -7860.4126 -7940.8857 -7940.8857 311.43938 311.43938 23393.746 23393.746 382.05398 382.05398 Loop time of 41.6752 on 1 procs for 1000 steps with 2000 atoms Performance: 2.073 ns/day, 11.576 hours/ns, 23.995 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 | 41.134 | 41.134 | 41.134 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12086 | 0.12086 | 0.12086 | 0.0 | 0.29 Output | 0.00015399 | 0.00015399 | 0.00015399 | 0.0 | 0.00 Modify | 0.35478 | 0.35478 | 0.35478 | 0.0 | 0.85 Other | | 0.06552 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138239.0 ave 138239 max 138239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138239 Ave neighs/atom = 69.119500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.826353208715, Press = 2.87051062190256 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -7860.4126 -7860.4126 -7940.8857 -7940.8857 311.43938 311.43938 23393.746 23393.746 382.05398 382.05398 79000 -7857.9379 -7857.9379 -7939.6704 -7939.6704 316.31337 316.31337 23382.848 23382.848 1710.768 1710.768 Loop time of 41.8342 on 1 procs for 1000 steps with 2000 atoms Performance: 2.065 ns/day, 11.621 hours/ns, 23.904 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 | 41.292 | 41.292 | 41.292 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1213 | 0.1213 | 0.1213 | 0.0 | 0.29 Output | 0.0001534 | 0.0001534 | 0.0001534 | 0.0 | 0.00 Modify | 0.35536 | 0.35536 | 0.35536 | 0.0 | 0.85 Other | | 0.06553 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138760.0 ave 138760 max 138760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138760 Ave neighs/atom = 69.380000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.82728975188, Press = 1.22669043300893 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -7857.9379 -7857.9379 -7939.6704 -7939.6704 316.31337 316.31337 23382.848 23382.848 1710.768 1710.768 80000 -7860.7135 -7860.7135 -7939.9982 -7939.9982 306.83993 306.83993 23390.005 23390.005 1091.6026 1091.6026 Loop time of 41.9637 on 1 procs for 1000 steps with 2000 atoms Performance: 2.059 ns/day, 11.657 hours/ns, 23.830 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 | 41.418 | 41.418 | 41.418 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12169 | 0.12169 | 0.12169 | 0.0 | 0.29 Output | 0.00015591 | 0.00015591 | 0.00015591 | 0.0 | 0.00 Modify | 0.35741 | 0.35741 | 0.35741 | 0.0 | 0.85 Other | | 0.06628 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138830.0 ave 138830 max 138830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138830 Ave neighs/atom = 69.415000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.86440015503, Press = 0.365096156847132 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -7860.7135 -7860.7135 -7939.9982 -7939.9982 306.83993 306.83993 23390.005 23390.005 1091.6026 1091.6026 81000 -7858.2832 -7858.2832 -7939.5481 -7939.5481 314.5038 314.5038 23439.508 23439.508 -2161.5338 -2161.5338 Loop time of 41.9145 on 1 procs for 1000 steps with 2000 atoms Performance: 2.061 ns/day, 11.643 hours/ns, 23.858 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 | 41.372 | 41.372 | 41.372 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12137 | 0.12137 | 0.12137 | 0.0 | 0.29 Output | 0.00015343 | 0.00015343 | 0.00015343 | 0.0 | 0.00 Modify | 0.35562 | 0.35562 | 0.35562 | 0.0 | 0.85 Other | | 0.06571 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138775.0 ave 138775 max 138775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138775 Ave neighs/atom = 69.387500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.883074123954, Press = 0.738363947464194 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -7858.2832 -7858.2832 -7939.5481 -7939.5481 314.5038 314.5038 23439.508 23439.508 -2161.5338 -2161.5338 82000 -7857.8306 -7857.8306 -7939.1 -7939.1 314.52096 314.52096 23437.607 23437.607 -2328.0884 -2328.0884 Loop time of 41.7016 on 1 procs for 1000 steps with 2000 atoms Performance: 2.072 ns/day, 11.584 hours/ns, 23.980 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 | 41.158 | 41.158 | 41.158 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1221 | 0.1221 | 0.1221 | 0.0 | 0.29 Output | 0.00045047 | 0.00045047 | 0.00045047 | 0.0 | 0.00 Modify | 0.35487 | 0.35487 | 0.35487 | 0.0 | 0.85 Other | | 0.06587 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138570.0 ave 138570 max 138570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138570 Ave neighs/atom = 69.285000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.934700419654, Press = 2.26097561533615 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -7857.8306 -7857.8306 -7939.1 -7939.1 314.52096 314.52096 23437.607 23437.607 -2328.0884 -2328.0884 83000 -7859.5407 -7859.5407 -7941.1564 -7941.1564 315.86124 315.86124 23355.072 23355.072 3369.4484 3369.4484 Loop time of 45.0744 on 1 procs for 1000 steps with 2000 atoms Performance: 1.917 ns/day, 12.521 hours/ns, 22.186 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.493 | 44.493 | 44.493 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12883 | 0.12883 | 0.12883 | 0.0 | 0.29 Output | 0.0001911 | 0.0001911 | 0.0001911 | 0.0 | 0.00 Modify | 0.38563 | 0.38563 | 0.38563 | 0.0 | 0.86 Other | | 0.06692 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138497.0 ave 138497 max 138497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138497 Ave neighs/atom = 69.248500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.94055920783, Press = 1.61730854245559 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -7859.5407 -7859.5407 -7941.1564 -7941.1564 315.86124 315.86124 23355.072 23355.072 3369.4484 3369.4484 84000 -7859.9689 -7859.9689 -7941.2562 -7941.2562 314.59003 314.59003 23390.946 23390.946 1007.0701 1007.0701 Loop time of 52.4337 on 1 procs for 1000 steps with 2000 atoms Performance: 1.648 ns/day, 14.565 hours/ns, 19.072 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 | 51.768 | 51.768 | 51.768 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14556 | 0.14556 | 0.14556 | 0.0 | 0.28 Output | 0.00015659 | 0.00015659 | 0.00015659 | 0.0 | 0.00 Modify | 0.45201 | 0.45201 | 0.45201 | 0.0 | 0.86 Other | | 0.06802 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138979.0 ave 138979 max 138979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138979 Ave neighs/atom = 69.489500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.956015209703, Press = 0.283593486643259 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -7859.9689 -7859.9689 -7941.2562 -7941.2562 314.59003 314.59003 23390.946 23390.946 1007.0701 1007.0701 85000 -7862.008 -7862.008 -7940.9574 -7940.9574 305.54213 305.54213 23407.803 23407.803 76.898266 76.898266 Loop time of 52.5694 on 1 procs for 1000 steps with 2000 atoms Performance: 1.644 ns/day, 14.603 hours/ns, 19.022 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 | 51.901 | 51.901 | 51.901 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14672 | 0.14672 | 0.14672 | 0.0 | 0.28 Output | 0.00015687 | 0.00015687 | 0.00015687 | 0.0 | 0.00 Modify | 0.45329 | 0.45329 | 0.45329 | 0.0 | 0.86 Other | | 0.06794 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138653.0 ave 138653 max 138653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138653 Ave neighs/atom = 69.326500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.919891394583, Press = 1.02499071720757 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -7862.008 -7862.008 -7940.9574 -7940.9574 305.54213 305.54213 23407.803 23407.803 76.898266 76.898266 86000 -7861.6696 -7861.6696 -7942.2107 -7942.2107 311.70224 311.70224 23405.18 23405.18 13.938178 13.938178 Loop time of 52.5596 on 1 procs for 1000 steps with 2000 atoms Performance: 1.644 ns/day, 14.600 hours/ns, 19.026 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 | 51.895 | 51.895 | 51.895 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14645 | 0.14645 | 0.14645 | 0.0 | 0.28 Output | 0.00019371 | 0.00019371 | 0.00019371 | 0.0 | 0.00 Modify | 0.45069 | 0.45069 | 0.45069 | 0.0 | 0.86 Other | | 0.06706 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138615.0 ave 138615 max 138615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138615 Ave neighs/atom = 69.307500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.927742490931, Press = 1.31635318902977 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/mx) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -7880.459 -7880.459 -7952.8331 -7952.8331 280.09534 280.09534 23384.958 23384.958 -71.680145 -71.680145 87000 -7883.2329 -7883.2329 -7952.0903 -7952.0903 266.4851 266.4851 23364.327 23364.327 1093.4986 1093.4986 Loop time of 52.4479 on 1 procs for 1000 steps with 2000 atoms Performance: 1.647 ns/day, 14.569 hours/ns, 19.067 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 | 51.78 | 51.78 | 51.78 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14677 | 0.14677 | 0.14677 | 0.0 | 0.28 Output | 0.00019023 | 0.00019023 | 0.00019023 | 0.0 | 0.00 Modify | 0.45399 | 0.45399 | 0.45399 | 0.0 | 0.87 Other | | 0.06669 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465.00 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138268.0 ave 138268 max 138268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138268 Ave neighs/atom = 69.134000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.588725908097, Press = 0.157570544340772 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -7883.2329 -7883.2329 -7952.0903 -7952.0903 266.4851 266.4851 23364.327 23364.327 1093.4986 1093.4986 88000 -7883.2865 -7883.2865 -7952.4728 -7952.4728 267.7579 267.7579 23351.778 23351.778 2022.7503 2022.7503 Loop time of 52.5774 on 1 procs for 1000 steps with 2000 atoms Performance: 1.643 ns/day, 14.605 hours/ns, 19.020 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 | 51.91 | 51.91 | 51.91 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14759 | 0.14759 | 0.14759 | 0.0 | 0.28 Output | 0.00024041 | 0.00024041 | 0.00024041 | 0.0 | 0.00 Modify | 0.45298 | 0.45298 | 0.45298 | 0.0 | 0.86 Other | | 0.06696 | | | 0.13 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138492.0 ave 138492 max 138492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138492 Ave neighs/atom = 69.246000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.578148377755, Press = 0.919881255444793 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -7883.2865 -7883.2865 -7952.4728 -7952.4728 267.7579 267.7579 23351.778 23351.778 2022.7503 2022.7503 89000 -7881.1346 -7881.1346 -7953.2017 -7953.2017 278.90688 278.90688 23393.173 23393.173 -891.15203 -891.15203 Loop time of 45.6637 on 1 procs for 1000 steps with 2000 atoms Performance: 1.892 ns/day, 12.684 hours/ns, 21.899 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.075 | 45.075 | 45.075 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13113 | 0.13113 | 0.13113 | 0.0 | 0.29 Output | 0.00015535 | 0.00015535 | 0.00015535 | 0.0 | 0.00 Modify | 0.3917 | 0.3917 | 0.3917 | 0.0 | 0.86 Other | | 0.0653 | | | 0.14 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138561.0 ave 138561 max 138561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138561 Ave neighs/atom = 69.280500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.575073487228, Press = 1.00444091115717 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -7881.1346 -7881.1346 -7953.2017 -7953.2017 278.90688 278.90688 23393.173 23393.173 -891.15203 -891.15203 90000 -7880.1094 -7880.1094 -7952.0535 -7952.0535 278.43116 278.43116 23412.972 23412.972 -2087.7639 -2087.7639 Loop time of 41.2662 on 1 procs for 1000 steps with 2000 atoms Performance: 2.094 ns/day, 11.463 hours/ns, 24.233 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.727 | 40.727 | 40.727 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11988 | 0.11988 | 0.11988 | 0.0 | 0.29 Output | 0.00015529 | 0.00015529 | 0.00015529 | 0.0 | 0.00 Modify | 0.35285 | 0.35285 | 0.35285 | 0.0 | 0.86 Other | | 0.0659 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138239.0 ave 138239 max 138239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138239 Ave neighs/atom = 69.119500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.561765635062, Press = 0.185268902877935 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -7880.1094 -7880.1094 -7952.0535 -7952.0535 278.43116 278.43116 23412.972 23412.972 -2087.7639 -2087.7639 91000 -7881.6947 -7881.6947 -7950.8293 -7950.8293 267.55783 267.55783 23386.342 23386.342 -236.02268 -236.02268 Loop time of 41.4144 on 1 procs for 1000 steps with 2000 atoms Performance: 2.086 ns/day, 11.504 hours/ns, 24.146 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 | 40.874 | 40.874 | 40.874 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12054 | 0.12054 | 0.12054 | 0.0 | 0.29 Output | 0.00015394 | 0.00015394 | 0.00015394 | 0.0 | 0.00 Modify | 0.353 | 0.353 | 0.353 | 0.0 | 0.85 Other | | 0.06656 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467.00 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138179.0 ave 138179 max 138179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138179 Ave neighs/atom = 69.089500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.537278328355, Press = -0.791393913681343 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -7881.6947 -7881.6947 -7950.8293 -7950.8293 267.55783 267.55783 23386.342 23386.342 -236.02268 -236.02268 92000 -7882.5423 -7882.5423 -7953.3484 -7953.3484 274.02659 274.02659 23348.014 23348.014 2340.969 2340.969 Loop time of 41.4105 on 1 procs for 1000 steps with 2000 atoms Performance: 2.086 ns/day, 11.503 hours/ns, 24.148 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 | 40.87 | 40.87 | 40.87 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12038 | 0.12038 | 0.12038 | 0.0 | 0.29 Output | 0.00015231 | 0.00015231 | 0.00015231 | 0.0 | 0.00 Modify | 0.35375 | 0.35375 | 0.35375 | 0.0 | 0.85 Other | | 0.06655 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138427.0 ave 138427 max 138427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138427 Ave neighs/atom = 69.213500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.534417818818, Press = 0.310575911320787 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -7882.5423 -7882.5423 -7953.3484 -7953.3484 274.02659 274.02659 23348.014 23348.014 2340.969 2340.969 93000 -7878.9377 -7878.9377 -7949.8171 -7949.8171 274.31079 274.31079 23371.638 23371.638 1298.1453 1298.1453 Loop time of 41.4312 on 1 procs for 1000 steps with 2000 atoms Performance: 2.085 ns/day, 11.509 hours/ns, 24.136 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 | 40.889 | 40.889 | 40.889 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12156 | 0.12156 | 0.12156 | 0.0 | 0.29 Output | 0.00015408 | 0.00015408 | 0.00015408 | 0.0 | 0.00 Modify | 0.35321 | 0.35321 | 0.35321 | 0.0 | 0.85 Other | | 0.06677 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138492.0 ave 138492 max 138492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138492 Ave neighs/atom = 69.246000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.546825554333, Press = 1.01157062616158 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -7878.9377 -7878.9377 -7949.8171 -7949.8171 274.31079 274.31079 23371.638 23371.638 1298.1453 1298.1453 94000 -7881.6535 -7881.6535 -7952.2553 -7952.2553 273.23624 273.23624 23396.299 23396.299 -781.79214 -781.79214 Loop time of 41.3008 on 1 procs for 1000 steps with 2000 atoms Performance: 2.092 ns/day, 11.472 hours/ns, 24.213 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 | 40.762 | 40.762 | 40.762 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11967 | 0.11967 | 0.11967 | 0.0 | 0.29 Output | 0.00019623 | 0.00019623 | 0.00019623 | 0.0 | 0.00 Modify | 0.35293 | 0.35293 | 0.35293 | 0.0 | 0.85 Other | | 0.06575 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469.00 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138329.0 ave 138329 max 138329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138329 Ave neighs/atom = 69.164500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.519123051651, Press = 1.02210943583544 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -7881.6535 -7881.6535 -7952.2553 -7952.2553 273.23624 273.23624 23396.299 23396.299 -781.79214 -781.79214 95000 -7883.0071 -7883.0071 -7952.8763 -7952.8763 270.40087 270.40087 23401.843 23401.843 -1413.1942 -1413.1942 Loop time of 41.3871 on 1 procs for 1000 steps with 2000 atoms Performance: 2.088 ns/day, 11.496 hours/ns, 24.162 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 | 40.847 | 40.847 | 40.847 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12116 | 0.12116 | 0.12116 | 0.0 | 0.29 Output | 0.00015384 | 0.00015384 | 0.00015384 | 0.0 | 0.00 Modify | 0.35317 | 0.35317 | 0.35317 | 0.0 | 0.85 Other | | 0.06602 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442.00 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138256.0 ave 138256 max 138256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138256 Ave neighs/atom = 69.128000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.508488812757, Press = 0.450760699609261 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -7883.0071 -7883.0071 -7952.8763 -7952.8763 270.40087 270.40087 23401.843 23401.843 -1413.1942 -1413.1942 96000 -7879.3004 -7879.3004 -7948.6297 -7948.6297 268.31163 268.31163 23407.723 23407.723 -1762.7266 -1762.7266 Loop time of 41.305 on 1 procs for 1000 steps with 2000 atoms Performance: 2.092 ns/day, 11.474 hours/ns, 24.210 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 | 40.765 | 40.765 | 40.765 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12084 | 0.12084 | 0.12084 | 0.0 | 0.29 Output | 0.00015274 | 0.00015274 | 0.00015274 | 0.0 | 0.00 Modify | 0.35335 | 0.35335 | 0.35335 | 0.0 | 0.86 Other | | 0.06558 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442.00 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138169.0 ave 138169 max 138169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138169 Ave neighs/atom = 69.084500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.488051237878, Press = -0.329613917381085 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -7879.3004 -7879.3004 -7948.6297 -7948.6297 268.31163 268.31163 23407.723 23407.723 -1762.7266 -1762.7266 97000 -7882.0916 -7882.0916 -7954.0643 -7954.0643 278.5421 278.5421 23351.693 23351.693 2381.4096 2381.4096 Loop time of 41.286 on 1 procs for 1000 steps with 2000 atoms Performance: 2.093 ns/day, 11.468 hours/ns, 24.221 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 | 40.747 | 40.747 | 40.747 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12017 | 0.12017 | 0.12017 | 0.0 | 0.29 Output | 0.00015228 | 0.00015228 | 0.00015228 | 0.0 | 0.00 Modify | 0.35228 | 0.35228 | 0.35228 | 0.0 | 0.85 Other | | 0.06618 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138328.0 ave 138328 max 138328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138328 Ave neighs/atom = 69.164000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.478965526358, Press = -0.487710267020846 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -7882.0916 -7882.0916 -7954.0643 -7954.0643 278.5421 278.5421 23351.693 23351.693 2381.4096 2381.4096 98000 -7879.4858 -7879.4858 -7948.857 -7948.857 268.47353 268.47353 23345.878 23345.878 2875.1836 2875.1836 Loop time of 41.3224 on 1 procs for 1000 steps with 2000 atoms Performance: 2.091 ns/day, 11.478 hours/ns, 24.200 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 | 40.782 | 40.782 | 40.782 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12084 | 0.12084 | 0.12084 | 0.0 | 0.29 Output | 0.00015405 | 0.00015405 | 0.00015405 | 0.0 | 0.00 Modify | 0.35314 | 0.35314 | 0.35314 | 0.0 | 0.85 Other | | 0.06625 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464.00 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138428.0 ave 138428 max 138428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138428 Ave neighs/atom = 69.214000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.48128943977, Press = 0.450903047081555 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -7879.4858 -7879.4858 -7948.857 -7948.857 268.47353 268.47353 23345.878 23345.878 2875.1836 2875.1836 99000 -7881.2088 -7881.2088 -7952.0537 -7952.0537 274.17689 274.17689 23369.241 23369.241 836.02478 836.02478 Loop time of 41.364 on 1 procs for 1000 steps with 2000 atoms Performance: 2.089 ns/day, 11.490 hours/ns, 24.176 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 | 40.825 | 40.825 | 40.825 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12049 | 0.12049 | 0.12049 | 0.0 | 0.29 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.35243 | 0.35243 | 0.35243 | 0.0 | 0.85 Other | | 0.06634 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463.00 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138660.0 ave 138660 max 138660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138660 Ave neighs/atom = 69.330000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.474406412825, Press = 0.909737259233013 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -7881.2088 -7881.2088 -7952.0537 -7952.0537 274.17689 274.17689 23369.241 23369.241 836.02478 836.02478 100000 -7884.4565 -7884.4565 -7952.7228 -7952.7228 264.19753 264.19753 23402.228 23402.228 -1514.0032 -1514.0032 Loop time of 41.2732 on 1 procs for 1000 steps with 2000 atoms Performance: 2.093 ns/day, 11.465 hours/ns, 24.229 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 | 40.735 | 40.735 | 40.735 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12021 | 0.12021 | 0.12021 | 0.0 | 0.29 Output | 0.00015343 | 0.00015343 | 0.00015343 | 0.0 | 0.00 Modify | 0.35291 | 0.35291 | 0.35291 | 0.0 | 0.86 Other | | 0.06518 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448.00 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138455.0 ave 138455 max 138455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138455 Ave neighs/atom = 69.227500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.442263995429, Press = 0.632446736182929 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -7884.4565 -7884.4565 -7952.7228 -7952.7228 264.19753 264.19753 23402.228 23402.228 -1514.0032 -1514.0032 101000 -7881.8152 -7881.8152 -7951.8701 -7951.8701 271.1196 271.1196 23424.011 23424.011 -2701.5554 -2701.5554 Loop time of 41.2435 on 1 procs for 1000 steps with 2000 atoms Performance: 2.095 ns/day, 11.457 hours/ns, 24.246 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 | 40.704 | 40.704 | 40.704 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12078 | 0.12078 | 0.12078 | 0.0 | 0.29 Output | 0.00015442 | 0.00015442 | 0.00015442 | 0.0 | 0.00 Modify | 0.35273 | 0.35273 | 0.35273 | 0.0 | 0.86 Other | | 0.06626 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138156.0 ave 138156 max 138156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138156 Ave neighs/atom = 69.078000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.445765072448, Press = -0.169449798141951 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -7881.8152 -7881.8152 -7951.8701 -7951.8701 271.1196 271.1196 23424.011 23424.011 -2701.5554 -2701.5554 102000 -7880.5271 -7880.5271 -7950.2424 -7950.2424 269.80525 269.80525 23384.977 23384.977 153.93541 153.93541 Loop time of 41.2886 on 1 procs for 1000 steps with 2000 atoms Performance: 2.093 ns/day, 11.469 hours/ns, 24.220 timesteps/s 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 | 40.75 | 40.75 | 40.75 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11956 | 0.11956 | 0.11956 | 0.0 | 0.29 Output | 0.00015334 | 0.00015334 | 0.00015334 | 0.0 | 0.00 Modify | 0.35261 | 0.35261 | 0.35261 | 0.0 | 0.85 Other | | 0.06618 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442.00 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138042.0 ave 138042 max 138042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138042 Ave neighs/atom = 69.021000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.456529112102, Press = -0.106553718039204 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -7880.5271 -7880.5271 -7950.2424 -7950.2424 269.80525 269.80525 23384.977 23384.977 153.93541 153.93541 103000 -7882.0897 -7882.0897 -7952.9458 -7952.9458 274.22021 274.22021 23370.265 23370.265 834.97582 834.97582 Loop time of 41.3553 on 1 procs for 1000 steps with 2000 atoms Performance: 2.089 ns/day, 11.488 hours/ns, 24.181 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 | 40.817 | 40.817 | 40.817 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11992 | 0.11992 | 0.11992 | 0.0 | 0.29 Output | 0.00019923 | 0.00019923 | 0.00019923 | 0.0 | 0.00 Modify | 0.35225 | 0.35225 | 0.35225 | 0.0 | 0.85 Other | | 0.06587 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138412.0 ave 138412 max 138412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138412 Ave neighs/atom = 69.206000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.478104277004, Press = 0.449905114182969 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -7882.0897 -7882.0897 -7952.9458 -7952.9458 274.22021 274.22021 23370.265 23370.265 834.97582 834.97582 104000 -7877.7351 -7877.7351 -7949.859 -7949.859 279.12679 279.12679 23385.2 23385.2 276.16004 276.16004 Loop time of 41.3008 on 1 procs for 1000 steps with 2000 atoms Performance: 2.092 ns/day, 11.472 hours/ns, 24.213 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 | 40.762 | 40.762 | 40.762 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12033 | 0.12033 | 0.12033 | 0.0 | 0.29 Output | 0.00015256 | 0.00015256 | 0.00015256 | 0.0 | 0.00 Modify | 0.35197 | 0.35197 | 0.35197 | 0.0 | 0.85 Other | | 0.06605 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463.00 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138394.0 ave 138394 max 138394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138394 Ave neighs/atom = 69.197000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.491952119571, Press = 0.762657050954441 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -7877.7351 -7877.7351 -7949.859 -7949.859 279.12679 279.12679 23385.2 23385.2 276.16004 276.16004 105000 -7881.0528 -7881.0528 -7950.8474 -7950.8474 270.11233 270.11233 23398.259 23398.259 -735.5045 -735.5045 Loop time of 41.1937 on 1 procs for 1000 steps with 2000 atoms Performance: 2.097 ns/day, 11.443 hours/ns, 24.276 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 | 40.656 | 40.656 | 40.656 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11988 | 0.11988 | 0.11988 | 0.0 | 0.29 Output | 0.00020287 | 0.00020287 | 0.00020287 | 0.0 | 0.00 Modify | 0.35158 | 0.35158 | 0.35158 | 0.0 | 0.85 Other | | 0.0662 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443.00 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138300.0 ave 138300 max 138300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138300 Ave neighs/atom = 69.150000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.488584156794, Press = 0.778425205738562 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -7881.0528 -7881.0528 -7950.8474 -7950.8474 270.11233 270.11233 23398.259 23398.259 -735.5045 -735.5045 106000 -7882.1952 -7882.1952 -7953.7834 -7953.7834 277.05385 277.05385 23444.656 23444.656 -4237.0261 -4237.0261 Loop time of 41.2023 on 1 procs for 1000 steps with 2000 atoms Performance: 2.097 ns/day, 11.445 hours/ns, 24.270 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 | 40.664 | 40.664 | 40.664 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11959 | 0.11959 | 0.11959 | 0.0 | 0.29 Output | 0.0001518 | 0.0001518 | 0.0001518 | 0.0 | 0.00 Modify | 0.35186 | 0.35186 | 0.35186 | 0.0 | 0.85 Other | | 0.06634 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138249.0 ave 138249 max 138249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138249 Ave neighs/atom = 69.124500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.480534395146, Press = 0.169780500349245 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -7882.1952 -7882.1952 -7953.7834 -7953.7834 277.05385 277.05385 23444.656 23444.656 -4237.0261 -4237.0261 107000 -7881.0737 -7881.0737 -7952.2953 -7952.2953 275.63483 275.63483 23386.12 23386.12 14.74423 14.74423 Loop time of 41.1434 on 1 procs for 1000 steps with 2000 atoms Performance: 2.100 ns/day, 11.429 hours/ns, 24.305 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 | 40.606 | 40.606 | 40.606 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11974 | 0.11974 | 0.11974 | 0.0 | 0.29 Output | 0.00015239 | 0.00015239 | 0.00015239 | 0.0 | 0.00 Modify | 0.35123 | 0.35123 | 0.35123 | 0.0 | 0.85 Other | | 0.06633 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137951.0 ave 137951 max 137951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137951 Ave neighs/atom = 68.975500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.449783010246, Press = -0.132495893597546 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -7881.0737 -7881.0737 -7952.2953 -7952.2953 275.63483 275.63483 23386.12 23386.12 14.74423 14.74423 108000 -7882.4999 -7882.4999 -7950.6322 -7950.6322 263.67916 263.67916 23377.641 23377.641 917.71948 917.71948 Loop time of 41.2085 on 1 procs for 1000 steps with 2000 atoms Performance: 2.097 ns/day, 11.447 hours/ns, 24.267 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 | 40.672 | 40.672 | 40.672 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11935 | 0.11935 | 0.11935 | 0.0 | 0.29 Output | 0.00015357 | 0.00015357 | 0.00015357 | 0.0 | 0.00 Modify | 0.35102 | 0.35102 | 0.35102 | 0.0 | 0.85 Other | | 0.06632 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464.00 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138399.0 ave 138399 max 138399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138399 Ave neighs/atom = 69.199500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.452905204409, Press = 0.530558630661424 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -7882.4999 -7882.4999 -7950.6322 -7950.6322 263.67916 263.67916 23377.641 23377.641 917.71948 917.71948 109000 -7878.8985 -7878.8985 -7950.1782 -7950.1782 275.86001 275.86001 23405.138 23405.138 -1265.2041 -1265.2041 Loop time of 41.2874 on 1 procs for 1000 steps with 2000 atoms Performance: 2.093 ns/day, 11.469 hours/ns, 24.220 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.75 | 40.75 | 40.75 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11977 | 0.11977 | 0.11977 | 0.0 | 0.29 Output | 0.00015347 | 0.00015347 | 0.00015347 | 0.0 | 0.00 Modify | 0.35184 | 0.35184 | 0.35184 | 0.0 | 0.85 Other | | 0.06601 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138327.0 ave 138327 max 138327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138327 Ave neighs/atom = 69.163500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.447842940658, Press = 0.564814612414422 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -7878.8985 -7878.8985 -7950.1782 -7950.1782 275.86001 275.86001 23405.138 23405.138 -1265.2041 -1265.2041 110000 -7881.9991 -7881.9991 -7953.268 -7953.268 275.81799 275.81799 23396.751 23396.751 -1018.5314 -1018.5314 Loop time of 41.2367 on 1 procs for 1000 steps with 2000 atoms Performance: 2.095 ns/day, 11.455 hours/ns, 24.250 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 | 40.7 | 40.7 | 40.7 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11919 | 0.11919 | 0.11919 | 0.0 | 0.29 Output | 0.00015396 | 0.00015396 | 0.00015396 | 0.0 | 0.00 Modify | 0.35201 | 0.35201 | 0.35201 | 0.0 | 0.85 Other | | 0.06548 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138329.0 ave 138329 max 138329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138329 Ave neighs/atom = 69.164500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.434545144946, Press = 0.46645230033303 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -7881.9991 -7881.9991 -7953.268 -7953.268 275.81799 275.81799 23396.751 23396.751 -1018.5314 -1018.5314 111000 -7882.9346 -7882.9346 -7952.3194 -7952.3194 268.52638 268.52638 23412.545 23412.545 -1867.8344 -1867.8344 Loop time of 41.2635 on 1 procs for 1000 steps with 2000 atoms Performance: 2.094 ns/day, 11.462 hours/ns, 24.235 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 | 40.726 | 40.726 | 40.726 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11972 | 0.11972 | 0.11972 | 0.0 | 0.29 Output | 0.00044306 | 0.00044306 | 0.00044306 | 0.0 | 0.00 Modify | 0.35158 | 0.35158 | 0.35158 | 0.0 | 0.85 Other | | 0.0661 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138256.0 ave 138256 max 138256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138256 Ave neighs/atom = 69.128000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.422537471966, Press = 0.0324363741026257 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -7882.9346 -7882.9346 -7952.3194 -7952.3194 268.52638 268.52638 23412.545 23412.545 -1867.8344 -1867.8344 112000 -7881.8388 -7881.8388 -7951.5459 -7951.5459 269.77367 269.77367 23385.22 23385.22 97.230118 97.230118 Loop time of 41.24 on 1 procs for 1000 steps with 2000 atoms Performance: 2.095 ns/day, 11.456 hours/ns, 24.248 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 | 40.703 | 40.703 | 40.703 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12006 | 0.12006 | 0.12006 | 0.0 | 0.29 Output | 0.00019462 | 0.00019462 | 0.00019462 | 0.0 | 0.00 Modify | 0.35136 | 0.35136 | 0.35136 | 0.0 | 0.85 Other | | 0.06571 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138146.0 ave 138146 max 138146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138146 Ave neighs/atom = 69.073000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.397492839112, Press = -0.28634724659173 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -7881.8388 -7881.8388 -7951.5459 -7951.5459 269.77367 269.77367 23385.22 23385.22 97.230118 97.230118 113000 -7882.2245 -7882.2245 -7953.209 -7953.209 274.71747 274.71747 23352.698 23352.698 2015.1853 2015.1853 Loop time of 41.1852 on 1 procs for 1000 steps with 2000 atoms Performance: 2.098 ns/day, 11.440 hours/ns, 24.281 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 | 40.648 | 40.648 | 40.648 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11991 | 0.11991 | 0.11991 | 0.0 | 0.29 Output | 0.00015455 | 0.00015455 | 0.00015455 | 0.0 | 0.00 Modify | 0.35129 | 0.35129 | 0.35129 | 0.0 | 0.85 Other | | 0.06598 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138354.0 ave 138354 max 138354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138354 Ave neighs/atom = 69.177000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.397575075487, Press = 0.156824287792356 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -7882.2245 -7882.2245 -7953.209 -7953.209 274.71747 274.71747 23352.698 23352.698 2015.1853 2015.1853 114000 -7881.4656 -7881.4656 -7951.4895 -7951.4895 270.99985 270.99985 23359.2 23359.2 1644.7257 1644.7257 Loop time of 40.7623 on 1 procs for 1000 steps with 2000 atoms Performance: 2.120 ns/day, 11.323 hours/ns, 24.532 timesteps/s 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 | 40.229 | 40.229 | 40.229 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11851 | 0.11851 | 0.11851 | 0.0 | 0.29 Output | 0.0001457 | 0.0001457 | 0.0001457 | 0.0 | 0.00 Modify | 0.3487 | 0.3487 | 0.3487 | 0.0 | 0.86 Other | | 0.06627 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138597.0 ave 138597 max 138597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138597 Ave neighs/atom = 69.298500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.380827930202, Press = 0.57370460843705 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -7881.4656 -7881.4656 -7951.4895 -7951.4895 270.99985 270.99985 23359.2 23359.2 1644.7257 1644.7257 115000 -7881.497 -7881.497 -7952.8207 -7952.8207 276.03018 276.03018 23379.931 23379.931 235.31254 235.31254 Loop time of 40.7234 on 1 procs for 1000 steps with 2000 atoms Performance: 2.122 ns/day, 11.312 hours/ns, 24.556 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 | 40.189 | 40.189 | 40.189 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1186 | 0.1186 | 0.1186 | 0.0 | 0.29 Output | 0.00015636 | 0.00015636 | 0.00015636 | 0.0 | 0.00 Modify | 0.34996 | 0.34996 | 0.34996 | 0.0 | 0.86 Other | | 0.0656 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138531.0 ave 138531 max 138531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138531 Ave neighs/atom = 69.265500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.385045764404, Press = 0.856316808778266 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -7881.497 -7881.497 -7952.8207 -7952.8207 276.03018 276.03018 23379.931 23379.931 235.31254 235.31254 116000 -7880.4253 -7880.4253 -7950.8523 -7950.8523 272.55987 272.55987 23400.421 23400.421 -1185.8601 -1185.8601 Loop time of 40.7532 on 1 procs for 1000 steps with 2000 atoms Performance: 2.120 ns/day, 11.320 hours/ns, 24.538 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 | 40.217 | 40.217 | 40.217 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11848 | 0.11848 | 0.11848 | 0.0 | 0.29 Output | 0.00014641 | 0.00014641 | 0.00014641 | 0.0 | 0.00 Modify | 0.35 | 0.35 | 0.35 | 0.0 | 0.86 Other | | 0.06715 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138291.0 ave 138291 max 138291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138291 Ave neighs/atom = 69.145500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.384871918868, Press = 0.352620772729405 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -7880.4253 -7880.4253 -7950.8523 -7950.8523 272.55987 272.55987 23400.421 23400.421 -1185.8601 -1185.8601 117000 -7881.3003 -7881.3003 -7952.3293 -7952.3293 274.88959 274.88959 23392.781 23392.781 -563.2946 -563.2946 Loop time of 40.5667 on 1 procs for 1000 steps with 2000 atoms Performance: 2.130 ns/day, 11.269 hours/ns, 24.651 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 | 40.036 | 40.036 | 40.036 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11822 | 0.11822 | 0.11822 | 0.0 | 0.29 Output | 0.00015263 | 0.00015263 | 0.00015263 | 0.0 | 0.00 Modify | 0.34656 | 0.34656 | 0.34656 | 0.0 | 0.85 Other | | 0.06616 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138267.0 ave 138267 max 138267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138267 Ave neighs/atom = 69.133500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.372228921898, Press = 0.0147302613252602 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -7881.3003 -7881.3003 -7952.3293 -7952.3293 274.88959 274.88959 23392.781 23392.781 -563.2946 -563.2946 118000 -7881.5354 -7881.5354 -7953.1181 -7953.1181 277.03214 277.03214 23372.247 23372.247 835.50654 835.50654 Loop time of 40.6296 on 1 procs for 1000 steps with 2000 atoms Performance: 2.127 ns/day, 11.286 hours/ns, 24.613 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 | 40.097 | 40.097 | 40.097 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11885 | 0.11885 | 0.11885 | 0.0 | 0.29 Output | 0.00014525 | 0.00014525 | 0.00014525 | 0.0 | 0.00 Modify | 0.34819 | 0.34819 | 0.34819 | 0.0 | 0.86 Other | | 0.06559 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452.00 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138309.0 ave 138309 max 138309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138309 Ave neighs/atom = 69.154500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.372909770151, Press = 0.138827471975049 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -7881.5354 -7881.5354 -7953.1181 -7953.1181 277.03214 277.03214 23372.247 23372.247 835.50654 835.50654 119000 -7882.1246 -7882.1246 -7951.7972 -7951.7972 269.64007 269.64007 23379.449 23379.449 136.77278 136.77278 Loop time of 40.448 on 1 procs for 1000 steps with 2000 atoms Performance: 2.136 ns/day, 11.236 hours/ns, 24.723 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 | 39.919 | 39.919 | 39.919 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11819 | 0.11819 | 0.11819 | 0.0 | 0.29 Output | 0.00015286 | 0.00015286 | 0.00015286 | 0.0 | 0.00 Modify | 0.34511 | 0.34511 | 0.34511 | 0.0 | 0.85 Other | | 0.06538 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442.00 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138396.0 ave 138396 max 138396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138396 Ave neighs/atom = 69.198000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.360257508786, Press = 0.729235917690673 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -7882.1246 -7882.1246 -7951.7972 -7951.7972 269.64007 269.64007 23379.449 23379.449 136.77278 136.77278 120000 -7882.5157 -7882.5157 -7953.0068 -7953.0068 272.80768 272.80768 23409.283 23409.283 -1815.788 -1815.788 Loop time of 40.4388 on 1 procs for 1000 steps with 2000 atoms Performance: 2.137 ns/day, 11.233 hours/ns, 24.729 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 | 39.907 | 39.907 | 39.907 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1186 | 0.1186 | 0.1186 | 0.0 | 0.29 Output | 0.00014608 | 0.00014608 | 0.00014608 | 0.0 | 0.00 Modify | 0.34762 | 0.34762 | 0.34762 | 0.0 | 0.86 Other | | 0.06539 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459.00 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138409.0 ave 138409 max 138409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138409 Ave neighs/atom = 69.204500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.375408633179, Press = 0.9217244583765 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -7882.5157 -7882.5157 -7953.0068 -7953.0068 272.80768 272.80768 23409.283 23409.283 -1815.788 -1815.788 121000 -7881.9745 -7881.9745 -7951.9509 -7951.9509 270.81579 270.81579 23434.887 23434.887 -3608.6371 -3608.6371 Loop time of 40.5068 on 1 procs for 1000 steps with 2000 atoms Performance: 2.133 ns/day, 11.252 hours/ns, 24.687 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 | 39.972 | 39.972 | 39.972 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11928 | 0.11928 | 0.11928 | 0.0 | 0.29 Output | 0.00019776 | 0.00019776 | 0.00019776 | 0.0 | 0.00 Modify | 0.34823 | 0.34823 | 0.34823 | 0.0 | 0.86 Other | | 0.06679 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454.00 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138157.0 ave 138157 max 138157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138157 Ave neighs/atom = 69.078500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.378581133356, Press = 0.131407345573265 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -7881.9745 -7881.9745 -7951.9509 -7951.9509 270.81579 270.81579 23434.887 23434.887 -3608.6371 -3608.6371 122000 -7881.2879 -7881.2879 -7950.6373 -7950.6373 268.38936 268.38936 23388.461 23388.461 -137.95406 -137.95406 Loop time of 40.5287 on 1 procs for 1000 steps with 2000 atoms Performance: 2.132 ns/day, 11.258 hours/ns, 24.674 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 | 39.996 | 39.996 | 39.996 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11889 | 0.11889 | 0.11889 | 0.0 | 0.29 Output | 0.00014611 | 0.00014611 | 0.00014611 | 0.0 | 0.00 Modify | 0.34781 | 0.34781 | 0.34781 | 0.0 | 0.86 Other | | 0.06638 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138079.0 ave 138079 max 138079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138079 Ave neighs/atom = 69.039500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.377743408927, Press = 0.0291259208601434 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -7881.2879 -7881.2879 -7950.6373 -7950.6373 268.38936 268.38936 23388.461 23388.461 -137.95406 -137.95406 123000 -7884.2485 -7884.2485 -7952.0366 -7952.0366 262.34707 262.34707 23378.957 23378.957 203.08846 203.08846 Loop time of 40.6219 on 1 procs for 1000 steps with 2000 atoms Performance: 2.127 ns/day, 11.284 hours/ns, 24.617 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 | 40.091 | 40.091 | 40.091 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11801 | 0.11801 | 0.11801 | 0.0 | 0.29 Output | 0.00014625 | 0.00014625 | 0.00014625 | 0.0 | 0.00 Modify | 0.34718 | 0.34718 | 0.34718 | 0.0 | 0.85 Other | | 0.06563 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460.00 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138402.0 ave 138402 max 138402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138402 Ave neighs/atom = 69.201000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.356018894363, Press = 0.129512521732091 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -7884.2485 -7884.2485 -7952.0366 -7952.0366 262.34707 262.34707 23378.957 23378.957 203.08846 203.08846 124000 -7883.0552 -7883.0552 -7953.3158 -7953.3158 271.91615 271.91615 23357.059 23357.059 1543.6019 1543.6019 Loop time of 40.5614 on 1 procs for 1000 steps with 2000 atoms Performance: 2.130 ns/day, 11.267 hours/ns, 24.654 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 | 40.031 | 40.031 | 40.031 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11894 | 0.11894 | 0.11894 | 0.0 | 0.29 Output | 0.00015315 | 0.00015315 | 0.00015315 | 0.0 | 0.00 Modify | 0.3468 | 0.3468 | 0.3468 | 0.0 | 0.85 Other | | 0.06494 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449.00 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138372.0 ave 138372 max 138372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138372 Ave neighs/atom = 69.186000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.353635996392, Press = 0.450302200077401 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -7883.0552 -7883.0552 -7953.3158 -7953.3158 271.91615 271.91615 23357.059 23357.059 1543.6019 1543.6019 125000 -7878.9745 -7878.9745 -7950.2258 -7950.2258 275.75024 275.75024 23372.856 23372.856 752.83241 752.83241 Loop time of 40.7198 on 1 procs for 1000 steps with 2000 atoms Performance: 2.122 ns/day, 11.311 hours/ns, 24.558 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 | 40.186 | 40.186 | 40.186 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11902 | 0.11902 | 0.11902 | 0.0 | 0.29 Output | 0.00015107 | 0.00015107 | 0.00015107 | 0.0 | 0.00 Modify | 0.34972 | 0.34972 | 0.34972 | 0.0 | 0.86 Other | | 0.06506 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458.00 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138426.0 ave 138426 max 138426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138426 Ave neighs/atom = 69.213000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.365159744164, Press = 0.832961970314566 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -7878.9745 -7878.9745 -7950.2258 -7950.2258 275.75024 275.75024 23372.856 23372.856 752.83241 752.83241 126000 -7881.6174 -7881.6174 -7952.135 -7952.135 272.91035 272.91035 23414.119 23414.119 -2171.1525 -2171.1525 Loop time of 40.5159 on 1 procs for 1000 steps with 2000 atoms Performance: 2.132 ns/day, 11.254 hours/ns, 24.682 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 | 39.985 | 39.985 | 39.985 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11785 | 0.11785 | 0.11785 | 0.0 | 0.29 Output | 0.00014719 | 0.00014719 | 0.00014719 | 0.0 | 0.00 Modify | 0.34725 | 0.34725 | 0.34725 | 0.0 | 0.86 Other | | 0.06568 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138432.0 ave 138432 max 138432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138432 Ave neighs/atom = 69.216000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.368132969068, Press = 0.387813340961 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -7881.6174 -7881.6174 -7952.135 -7952.135 272.91035 272.91035 23414.119 23414.119 -2171.1525 -2171.1525 127000 -7880.8656 -7880.8656 -7952.0491 -7952.0491 275.4877 275.4877 23416.164 23416.164 -2240.3898 -2240.3898 Loop time of 40.4711 on 1 procs for 1000 steps with 2000 atoms Performance: 2.135 ns/day, 11.242 hours/ns, 24.709 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 | 39.942 | 39.942 | 39.942 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11782 | 0.11782 | 0.11782 | 0.0 | 0.29 Output | 0.00014616 | 0.00014616 | 0.00014616 | 0.0 | 0.00 Modify | 0.34537 | 0.34537 | 0.34537 | 0.0 | 0.85 Other | | 0.06622 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138206.0 ave 138206 max 138206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138206 Ave neighs/atom = 69.103000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.386986451795, Press = -0.0692481497051418 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -7880.8656 -7880.8656 -7952.0491 -7952.0491 275.4877 275.4877 23416.164 23416.164 -2240.3898 -2240.3898 128000 -7885.0941 -7885.0941 -7954.937 -7954.937 270.29922 270.29922 23382.59 23382.59 -354.5648 -354.5648 Loop time of 40.3651 on 1 procs for 1000 steps with 2000 atoms Performance: 2.140 ns/day, 11.213 hours/ns, 24.774 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 | 39.835 | 39.835 | 39.835 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11841 | 0.11841 | 0.11841 | 0.0 | 0.29 Output | 0.0001453 | 0.0001453 | 0.0001453 | 0.0 | 0.00 Modify | 0.34593 | 0.34593 | 0.34593 | 0.0 | 0.86 Other | | 0.06562 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138174.0 ave 138174 max 138174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138174 Ave neighs/atom = 69.087000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.376064688834, Press = -0.324717685810952 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -7885.0941 -7885.0941 -7954.937 -7954.937 270.29922 270.29922 23382.59 23382.59 -354.5648 -354.5648 129000 -7881.9911 -7881.9911 -7951.499 -7951.499 269.00274 269.00274 23363.755 23363.755 1421.4289 1421.4289 Loop time of 40.4721 on 1 procs for 1000 steps with 2000 atoms Performance: 2.135 ns/day, 11.242 hours/ns, 24.708 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 | 39.94 | 39.94 | 39.94 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11824 | 0.11824 | 0.11824 | 0.0 | 0.29 Output | 0.00015319 | 0.00015319 | 0.00015319 | 0.0 | 0.00 Modify | 0.3483 | 0.3483 | 0.3483 | 0.0 | 0.86 Other | | 0.06585 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453.00 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138223.0 ave 138223 max 138223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138223 Ave neighs/atom = 69.111500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.371880469516, Press = 0.194224877395703 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -7881.9911 -7881.9911 -7951.499 -7951.499 269.00274 269.00274 23363.755 23363.755 1421.4289 1421.4289 130000 -7879.8211 -7879.8211 -7952.9327 -7952.9327 282.94967 282.94967 23387.398 23387.398 -342.56595 -342.56595 Loop time of 40.4278 on 1 procs for 1000 steps with 2000 atoms Performance: 2.137 ns/day, 11.230 hours/ns, 24.735 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 | 39.896 | 39.896 | 39.896 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11872 | 0.11872 | 0.11872 | 0.0 | 0.29 Output | 0.00014508 | 0.00014508 | 0.00014508 | 0.0 | 0.00 Modify | 0.34668 | 0.34668 | 0.34668 | 0.0 | 0.86 Other | | 0.06645 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440.00 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138480.0 ave 138480 max 138480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138480 Ave neighs/atom = 69.240000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.372662961796, Press = 0.498862342252151 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -7879.8211 -7879.8211 -7952.9327 -7952.9327 282.94967 282.94967 23387.398 23387.398 -342.56595 -342.56595 131000 -7879.5645 -7879.5645 -7951.7707 -7951.7707 279.44573 279.44573 23414.717 23414.717 -2227.4866 -2227.4866 Loop time of 40.5271 on 1 procs for 1000 steps with 2000 atoms Performance: 2.132 ns/day, 11.258 hours/ns, 24.675 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.999 | 39.999 | 39.999 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11845 | 0.11845 | 0.11845 | 0.0 | 0.29 Output | 0.00015409 | 0.00015409 | 0.00015409 | 0.0 | 0.00 Modify | 0.3451 | 0.3451 | 0.3451 | 0.0 | 0.85 Other | | 0.06489 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138301.0 ave 138301 max 138301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138301 Ave neighs/atom = 69.150500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.39946184217, Press = 0.135663650252363 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -7879.5645 -7879.5645 -7951.7707 -7951.7707 279.44573 279.44573 23414.717 23414.717 -2227.4866 -2227.4866 132000 -7881.6078 -7881.6078 -7951.1256 -7951.1256 269.0409 269.0409 23392.52 23392.52 -818.98697 -818.98697 Loop time of 40.473 on 1 procs for 1000 steps with 2000 atoms Performance: 2.135 ns/day, 11.243 hours/ns, 24.708 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 | 39.942 | 39.942 | 39.942 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11815 | 0.11815 | 0.11815 | 0.0 | 0.29 Output | 0.00014558 | 0.00014558 | 0.00014558 | 0.0 | 0.00 Modify | 0.34703 | 0.34703 | 0.34703 | 0.0 | 0.86 Other | | 0.06569 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138175.0 ave 138175 max 138175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138175 Ave neighs/atom = 69.087500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.395706396891, Press = 0.0338999617372737 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -7881.6078 -7881.6078 -7951.1256 -7951.1256 269.0409 269.0409 23392.52 23392.52 -818.98697 -818.98697 133000 -7880.1603 -7880.1603 -7951.1563 -7951.1563 274.76194 274.76194 23354.086 23354.086 1847.8432 1847.8432 Loop time of 40.6642 on 1 procs for 1000 steps with 2000 atoms Performance: 2.125 ns/day, 11.296 hours/ns, 24.592 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 | 40.13 | 40.13 | 40.13 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11938 | 0.11938 | 0.11938 | 0.0 | 0.29 Output | 0.00019973 | 0.00019973 | 0.00019973 | 0.0 | 0.00 Modify | 0.34899 | 0.34899 | 0.34899 | 0.0 | 0.86 Other | | 0.0653 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463.00 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138278.0 ave 138278 max 138278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138278 Ave neighs/atom = 69.139000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.409152199847, Press = 0.24120756892598 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -7880.1603 -7880.1603 -7951.1563 -7951.1563 274.76194 274.76194 23354.086 23354.086 1847.8432 1847.8432 134000 -7882.5794 -7882.5794 -7953.7698 -7953.7698 275.51417 275.51417 23341.5 23341.5 2727.4395 2727.4395 Loop time of 40.4934 on 1 procs for 1000 steps with 2000 atoms Performance: 2.134 ns/day, 11.248 hours/ns, 24.695 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 | 39.964 | 39.964 | 39.964 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11825 | 0.11825 | 0.11825 | 0.0 | 0.29 Output | 0.00014428 | 0.00014428 | 0.00014428 | 0.0 | 0.00 Modify | 0.34557 | 0.34557 | 0.34557 | 0.0 | 0.85 Other | | 0.06528 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441.00 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138495.0 ave 138495 max 138495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138495 Ave neighs/atom = 69.247500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.398788600072, Press = 0.729664284942274 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -7882.5794 -7882.5794 -7953.7698 -7953.7698 275.51417 275.51417 23341.5 23341.5 2727.4395 2727.4395 135000 -7879.4166 -7879.4166 -7951.8988 -7951.8988 280.51371 280.51371 23374.796 23374.796 550.92707 550.92707 Loop time of 40.4698 on 1 procs for 1000 steps with 2000 atoms Performance: 2.135 ns/day, 11.242 hours/ns, 24.710 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 | 39.94 | 39.94 | 39.94 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11827 | 0.11827 | 0.11827 | 0.0 | 0.29 Output | 0.00014502 | 0.00014502 | 0.00014502 | 0.0 | 0.00 Modify | 0.34651 | 0.34651 | 0.34651 | 0.0 | 0.86 Other | | 0.06491 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463.00 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138450.0 ave 138450 max 138450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138450 Ave neighs/atom = 69.225000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.402123649417, Press = 0.698289081856342 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -7879.4166 -7879.4166 -7951.8988 -7951.8988 280.51371 280.51371 23374.796 23374.796 550.92707 550.92707 136000 -7880.8606 -7880.8606 -7951.4117 -7951.4117 273.04015 273.04015 23403.493 23403.493 -1368.7444 -1368.7444 Loop time of 40.5609 on 1 procs for 1000 steps with 2000 atoms Performance: 2.130 ns/day, 11.267 hours/ns, 24.654 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 | 40.029 | 40.029 | 40.029 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11862 | 0.11862 | 0.11862 | 0.0 | 0.29 Output | 0.00019354 | 0.00019354 | 0.00019354 | 0.0 | 0.00 Modify | 0.3471 | 0.3471 | 0.3471 | 0.0 | 0.86 Other | | 0.06646 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455.00 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138428.0 ave 138428 max 138428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138428 Ave neighs/atom = 69.214000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.400681716768, Press = 0.706143045763363 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -7880.8606 -7880.8606 -7951.4117 -7951.4117 273.04015 273.04015 23403.493 23403.493 -1368.7444 -1368.7444 137000 -7884.4576 -7884.4576 -7952.2174 -7952.2174 262.23746 262.23746 23409.343 23409.343 -1942.9684 -1942.9684 Loop time of 40.4922 on 1 procs for 1000 steps with 2000 atoms Performance: 2.134 ns/day, 11.248 hours/ns, 24.696 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 | 39.961 | 39.961 | 39.961 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11774 | 0.11774 | 0.11774 | 0.0 | 0.29 Output | 0.00014534 | 0.00014534 | 0.00014534 | 0.0 | 0.00 Modify | 0.34766 | 0.34766 | 0.34766 | 0.0 | 0.86 Other | | 0.06595 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450.00 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138257.0 ave 138257 max 138257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138257 Ave neighs/atom = 69.128500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.394020133019, Press = 0.202336660988046 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -7884.4576 -7884.4576 -7952.2174 -7952.2174 262.23746 262.23746 23409.343 23409.343 -1942.9684 -1942.9684 138000 -7880.2936 -7880.2936 -7950.5669 -7950.5669 271.96464 271.96464 23390.177 23390.177 -660.32407 -660.32407 Loop time of 40.6017 on 1 procs for 1000 steps with 2000 atoms Performance: 2.128 ns/day, 11.278 hours/ns, 24.630 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 | 40.07 | 40.07 | 40.07 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11858 | 0.11858 | 0.11858 | 0.0 | 0.29 Output | 0.00014609 | 0.00014609 | 0.00014609 | 0.0 | 0.00 Modify | 0.34771 | 0.34771 | 0.34771 | 0.0 | 0.86 Other | | 0.0654 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447.00 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138184.0 ave 138184 max 138184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138184 Ave neighs/atom = 69.092000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.383864557855, Press = 0.0271725793719637 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -7880.2936 -7880.2936 -7950.5669 -7950.5669 271.96464 271.96464 23390.177 23390.177 -660.32407 -660.32407 139000 -7883.2364 -7883.2364 -7952.9429 -7952.9429 269.77135 269.77135 23355.212 23355.212 1717.3585 1717.3585 Loop time of 40.437 on 1 procs for 1000 steps with 2000 atoms Performance: 2.137 ns/day, 11.233 hours/ns, 24.730 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 | 39.904 | 39.904 | 39.904 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11906 | 0.11906 | 0.11906 | 0.0 | 0.29 Output | 0.00014532 | 0.00014532 | 0.00014532 | 0.0 | 0.00 Modify | 0.34735 | 0.34735 | 0.34735 | 0.0 | 0.86 Other | | 0.06598 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138437.0 ave 138437 max 138437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138437 Ave neighs/atom = 69.218500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.369044844357, Press = 0.0411565079145207 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -7883.2364 -7883.2364 -7952.9429 -7952.9429 269.77135 269.77135 23355.212 23355.212 1717.3585 1717.3585 140000 -7880.0475 -7880.0475 -7952.2633 -7952.2633 279.48276 279.48276 23366.069 23366.069 1205.227 1205.227 Loop time of 40.4793 on 1 procs for 1000 steps with 2000 atoms Performance: 2.134 ns/day, 11.244 hours/ns, 24.704 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 | 39.95 | 39.95 | 39.95 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11738 | 0.11738 | 0.11738 | 0.0 | 0.29 Output | 0.00054438 | 0.00054438 | 0.00054438 | 0.0 | 0.00 Modify | 0.34578 | 0.34578 | 0.34578 | 0.0 | 0.85 Other | | 0.06542 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445.00 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138434.0 ave 138434 max 138434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138434 Ave neighs/atom = 69.217000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.351450890969, Press = 0.422640217795988 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -7880.0475 -7880.0475 -7952.2633 -7952.2633 279.48276 279.48276 23366.069 23366.069 1205.227 1205.227 141000 -7884.6456 -7884.6456 -7951.9501 -7951.9501 260.4754 260.4754 23393.634 23393.634 -1023.1731 -1023.1731 Loop time of 40.4599 on 1 procs for 1000 steps with 2000 atoms Performance: 2.135 ns/day, 11.239 hours/ns, 24.716 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 | 39.929 | 39.929 | 39.929 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11733 | 0.11733 | 0.11733 | 0.0 | 0.29 Output | 0.00023712 | 0.00023712 | 0.00023712 | 0.0 | 0.00 Modify | 0.34662 | 0.34662 | 0.34662 | 0.0 | 0.86 Other | | 0.06636 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456.00 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138520.0 ave 138520 max 138520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138520 Ave neighs/atom = 69.260000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.342530750721, Press = 0.370821864222644 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -7884.6456 -7884.6456 -7951.9501 -7951.9501 260.4754 260.4754 23393.634 23393.634 -1023.1731 -1023.1731 142000 -7882.1035 -7882.1035 -7954.5949 -7954.5949 280.54925 280.54925 23404.704 23404.704 -1683.2651 -1683.2651 Loop time of 40.5368 on 1 procs for 1000 steps with 2000 atoms Performance: 2.131 ns/day, 11.260 hours/ns, 24.669 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 | 40.005 | 40.005 | 40.005 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11752 | 0.11752 | 0.11752 | 0.0 | 0.29 Output | 0.00014651 | 0.00014651 | 0.00014651 | 0.0 | 0.00 Modify | 0.34798 | 0.34798 | 0.34798 | 0.0 | 0.86 Other | | 0.06606 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451.00 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 138326.0 ave 138326 max 138326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138326 Ave neighs/atom = 69.163000 Neighbor list builds = 0 Dangerous builds = 0 23383.235610173 LAMMPS calculation completed