LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.16669 3.16669 3.16669 Created orthogonal box = (0 0 0) to (31.6669 31.6669 31.6669) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000296831 secs Initial system volume: 31755.2233009722 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.7012 ghost atom cutoff = 6.7012 binsize = 3.3506, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7012 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 72.680197 72.680197 -3.0671339 -3.0671339 293.15 293.15 31755.223 31755.223 2547.7822 2547.7822 1000 149.63944 149.63944 74.732951 74.732951 289.89584 289.89584 31919.669 31919.669 -1247.2382 -1247.2382 Loop time of 624.155 on 1 procs for 1000 steps with 2000 atoms Performance: 0.138 ns/day, 173.376 hours/ns, 1.602 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 624 | 624 | 624 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064985 | 0.064985 | 0.064985 | 0.0 | 0.01 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.081892 | 0.081892 | 0.081892 | 0.0 | 0.01 Other | | 0.01089 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 149.63944 149.63944 74.732951 74.732951 289.89584 289.89584 31919.669 31919.669 -1247.2382 -1247.2382 2000 151.30445 151.30445 75.153607 75.153607 294.71164 294.71164 31949.668 31949.668 -3509.4165 -3509.4165 Loop time of 710.335 on 1 procs for 1000 steps with 2000 atoms Performance: 0.122 ns/day, 197.315 hours/ns, 1.408 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 710.09 | 710.09 | 710.09 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025137 | 0.025137 | 0.025137 | 0.0 | 0.00 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20992 | 0.20992 | 0.20992 | 0.0 | 0.03 Other | | 0.01088 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128058 ave 128058 max 128058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128058 Ave neighs/atom = 64.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 130.12673 130.12673 62.747856 62.747856 260.76322 260.76322 31880.669 31880.669 184.85295 184.85295 3000 126.91143 126.91143 66.027059 66.027059 235.6288 235.6288 31856.555 31856.555 2187.1116 2187.1116 Loop time of 714.49 on 1 procs for 1000 steps with 2000 atoms Performance: 0.121 ns/day, 198.469 hours/ns, 1.400 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 714.23 | 714.23 | 714.23 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085026 | 0.085026 | 0.085026 | 0.0 | 0.01 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.16891 | 0.16891 | 0.16891 | 0.0 | 0.02 Other | | 0.01088 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128050 ave 128050 max 128050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128050 Ave neighs/atom = 64.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 126.91143 126.91143 66.027059 66.027059 235.6288 235.6288 31856.555 31856.555 2187.1116 2187.1116 4000 130.56995 130.56995 68.02046 68.02046 242.07298 242.07298 31921.222 31921.222 -2561.7358 -2561.7358 Loop time of 717.922 on 1 procs for 1000 steps with 2000 atoms Performance: 0.120 ns/day, 199.423 hours/ns, 1.393 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 717.64 | 717.64 | 717.64 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024981 | 0.024981 | 0.024981 | 0.0 | 0.00 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.22878 | 0.22878 | 0.22878 | 0.0 | 0.03 Other | | 0.03098 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128050 ave 128050 max 128050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128050 Ave neighs/atom = 64.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 130.56995 130.56995 68.02046 68.02046 242.07298 242.07298 31921.222 31921.222 -2561.7358 -2561.7358 5000 127.30044 127.30044 59.672331 59.672331 261.72777 261.72777 31882.597 31882.597 -659.63442 -659.63442 Loop time of 723.258 on 1 procs for 1000 steps with 2000 atoms Performance: 0.119 ns/day, 200.905 hours/ns, 1.383 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 723.02 | 723.02 | 723.02 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084964 | 0.084964 | 0.084964 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13954 | 0.13954 | 0.13954 | 0.0 | 0.02 Other | | 0.01101 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128032 ave 128032 max 128032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128032 Ave neighs/atom = 64.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 249.121261407565, Press = -200.448520652517 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 127.30044 127.30044 59.672331 59.672331 261.72777 261.72777 31882.597 31882.597 -659.63442 -659.63442 6000 129.82742 129.82742 63.935362 63.935362 255.00907 255.00907 31919.82 31919.82 -2887.9224 -2887.9224 Loop time of 712.53 on 1 procs for 1000 steps with 2000 atoms Performance: 0.121 ns/day, 197.925 hours/ns, 1.403 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 712.23 | 712.23 | 712.23 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065158 | 0.065158 | 0.065158 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20293 | 0.20293 | 0.20293 | 0.0 | 0.03 Other | | 0.03096 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128028 ave 128028 max 128028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128028 Ave neighs/atom = 64.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.118595847534, Press = -4.12288525448882 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 129.82742 129.82742 63.935362 63.935362 255.00907 255.00907 31919.82 31919.82 -2887.9224 -2887.9224 7000 127.43754 127.43754 61.836153 61.836153 253.88416 253.88416 31869.217 31869.217 913.19698 913.19698 Loop time of 716.557 on 1 procs for 1000 steps with 2000 atoms Performance: 0.121 ns/day, 199.044 hours/ns, 1.396 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 716.24 | 716.24 | 716.24 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12502 | 0.12502 | 0.12502 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16246 | 0.16246 | 0.16246 | 0.0 | 0.02 Other | | 0.03096 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128042 ave 128042 max 128042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128042 Ave neighs/atom = 64.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.872413132382, Press = -6.31090244261915 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 127.43754 127.43754 61.836153 61.836153 253.88416 253.88416 31869.217 31869.217 913.19698 913.19698 8000 130.34318 130.34318 69.670019 69.670019 234.81141 234.81141 31884.672 31884.672 468.57991 468.57991 Loop time of 713.688 on 1 procs for 1000 steps with 2000 atoms Performance: 0.121 ns/day, 198.247 hours/ns, 1.401 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 713.36 | 713.36 | 713.36 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074964 | 0.074964 | 0.074964 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22277 | 0.22277 | 0.22277 | 0.0 | 0.03 Other | | 0.03092 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128028 ave 128028 max 128028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128028 Ave neighs/atom = 64.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.814810925113, Press = 25.4400187037341 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 130.34318 130.34318 69.670019 69.670019 234.81141 234.81141 31884.672 31884.672 468.57991 468.57991 9000 127.24039 127.24039 64.007431 64.007431 244.71808 244.71808 31897.075 31897.075 -1328.9252 -1328.9252 Loop time of 716.782 on 1 procs for 1000 steps with 2000 atoms Performance: 0.121 ns/day, 199.106 hours/ns, 1.395 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 716.45 | 716.45 | 716.45 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044929 | 0.044929 | 0.044929 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25257 | 0.25257 | 0.25257 | 0.0 | 0.04 Other | | 0.03079 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128052 ave 128052 max 128052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128052 Ave neighs/atom = 64.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.699292914621, Press = -10.6211993922859 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 127.24039 127.24039 64.007431 64.007431 244.71808 244.71808 31897.075 31897.075 -1328.9252 -1328.9252 10000 129.04708 129.04708 61.309983 61.309983 262.14955 262.14955 31853.925 31853.925 1957.4674 1957.4674 Loop time of 714.798 on 1 procs for 1000 steps with 2000 atoms Performance: 0.121 ns/day, 198.555 hours/ns, 1.399 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 714.58 | 714.58 | 714.58 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085015 | 0.085015 | 0.085015 | 0.0 | 0.01 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.12245 | 0.12245 | 0.12245 | 0.0 | 0.02 Other | | 0.01071 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128052 ave 128052 max 128052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128052 Ave neighs/atom = 64.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.674300286138, Press = -3.60427051079863 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 129.04708 129.04708 61.309983 61.309983 262.14955 262.14955 31853.925 31853.925 1957.4674 1957.4674 11000 127.82808 127.82808 63.433134 63.433134 249.2151 249.2151 31907.15 31907.15 -2100.0546 -2100.0546 Loop time of 719.03 on 1 procs for 1000 steps with 2000 atoms Performance: 0.120 ns/day, 199.731 hours/ns, 1.391 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 718.79 | 718.79 | 718.79 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065053 | 0.065053 | 0.065053 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14252 | 0.14252 | 0.14252 | 0.0 | 0.02 Other | | 0.03086 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128052 ave 128052 max 128052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128052 Ave neighs/atom = 64.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.062897935051, Press = 4.43956639822997 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 127.82808 127.82808 63.433134 63.433134 249.2151 249.2151 31907.15 31907.15 -2100.0546 -2100.0546 12000 127.72694 127.72694 61.636702 61.636702 255.77608 255.77608 31855.627 31855.627 2053.3405 2053.3405 Loop time of 718.128 on 1 procs for 1000 steps with 2000 atoms Performance: 0.120 ns/day, 199.480 hours/ns, 1.393 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 717.81 | 717.81 | 717.81 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085253 | 0.085253 | 0.085253 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1632 | 0.1632 | 0.1632 | 0.0 | 0.02 Other | | 0.07093 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128032 ave 128032 max 128032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128032 Ave neighs/atom = 64.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.132565182729, Press = 3.01944513981768 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 127.72694 127.72694 61.636702 61.636702 255.77608 255.77608 31855.627 31855.627 2053.3405 2053.3405 13000 128.92812 128.92812 64.694226 64.694226 248.5918 248.5918 31853.927 31853.927 2628.5474 2628.5474 Loop time of 716.045 on 1 procs for 1000 steps with 2000 atoms Performance: 0.121 ns/day, 198.901 hours/ns, 1.397 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 715.82 | 715.82 | 715.82 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051507 | 0.051507 | 0.051507 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16244 | 0.16244 | 0.16244 | 0.0 | 0.02 Other | | 0.01096 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128028 ave 128028 max 128028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128028 Ave neighs/atom = 64.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.139733474407, Press = 6.51800699633378 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 128.92812 128.92812 64.694226 64.694226 248.5918 248.5918 31853.927 31853.927 2628.5474 2628.5474 14000 129.00845 129.00845 62.732362 62.732362 256.4953 256.4953 31899.254 31899.254 -1456.5253 -1456.5253 Loop time of 709.559 on 1 procs for 1000 steps with 2000 atoms Performance: 0.122 ns/day, 197.100 hours/ns, 1.409 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 709.36 | 709.36 | 709.36 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044783 | 0.044783 | 0.044783 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14258 | 0.14258 | 0.14258 | 0.0 | 0.02 Other | | 0.01085 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128056 ave 128056 max 128056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128056 Ave neighs/atom = 64.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.191938592706, Press = -0.563526462483545 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal Potng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 140.24116 140.24116 65.882142 65.882142 287.77707 287.77707 31867.273 31867.273 1770.9998 1770.9998 15000 138.39636 138.39636 67.680208 67.680208 273.67882 273.67882 31886.763 31886.763 352.27659 352.27659 Loop time of 712.288 on 1 procs for 1000 steps with 2000 atoms Performance: 0.121 ns/day, 197.858 hours/ns, 1.404 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 711.95 | 711.95 | 711.95 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065444 | 0.065444 | 0.065444 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22255 | 0.22255 | 0.22255 | 0.0 | 0.03 Other | | 0.05103 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128056 ave 128056 max 128056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128056 Ave neighs/atom = 64.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.167654298806, Press = -3.16578931218475 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 138.39636 138.39636 67.680208 67.680208 273.67882 273.67882 31886.763 31886.763 352.27659 352.27659 16000 140.90857 140.90857 70.627991 70.627991 271.99312 271.99312 31891.96 31891.96 373.83806 373.83806 Loop time of 709.584 on 1 procs for 1000 steps with 2000 atoms Performance: 0.122 ns/day, 197.107 hours/ns, 1.409 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 709.26 | 709.26 | 709.26 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084941 | 0.084941 | 0.084941 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18566 | 0.18566 | 0.18566 | 0.0 | 0.03 Other | | 0.05446 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128070 ave 128070 max 128070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128070 Ave neighs/atom = 64.035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.384768710825, Press = -0.508239797247295 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 140.90857 140.90857 70.627991 70.627991 271.99312 271.99312 31891.96 31891.96 373.83806 373.83806 17000 139.96986 139.96986 69.53475 69.53475 272.59117 272.59117 31940.834 31940.834 -3653.1094 -3653.1094 Loop time of 680.363 on 1 procs for 1000 steps with 2000 atoms Performance: 0.127 ns/day, 188.990 hours/ns, 1.470 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 680.16 | 680.16 | 680.16 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068414 | 0.068414 | 0.068414 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12238 | 0.12238 | 0.12238 | 0.0 | 0.02 Other | | 0.0109 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128070 ave 128070 max 128070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128070 Ave neighs/atom = 64.035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.355436956139, Press = -3.28791193248243 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 139.96986 139.96986 69.53475 69.53475 272.59117 272.59117 31940.834 31940.834 -3653.1094 -3653.1094 18000 138.33772 138.33772 70.519495 70.519495 262.46356 262.46356 31926.956 31926.956 -2692.7496 -2692.7496 Loop time of 678.968 on 1 procs for 1000 steps with 2000 atoms Performance: 0.127 ns/day, 188.602 hours/ns, 1.473 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 678.75 | 678.75 | 678.75 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045105 | 0.045105 | 0.045105 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16333 | 0.16333 | 0.16333 | 0.0 | 0.02 Other | | 0.01103 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128052 ave 128052 max 128052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128052 Ave neighs/atom = 64.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.203395473927, Press = -1.74428109054797 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 138.33772 138.33772 70.519495 70.519495 262.46356 262.46356 31926.956 31926.956 -2692.7496 -2692.7496 19000 138.52062 138.52062 70.538786 70.538786 263.09672 263.09672 31917.22 31917.22 -1813.0456 -1813.0456 Loop time of 667.406 on 1 procs for 1000 steps with 2000 atoms Performance: 0.129 ns/day, 185.391 hours/ns, 1.498 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 667.21 | 667.21 | 667.21 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04521 | 0.04521 | 0.04521 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14238 | 0.14238 | 0.14238 | 0.0 | 0.02 Other | | 0.01105 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128050 ave 128050 max 128050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128050 Ave neighs/atom = 64.025 Neighbor list builds = 0 Dangerous buillds = 0 flag: Temp = 292.8607037592, Press = -5.85129334723798 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 149.48634 149.48634 74.380444 74.380444 290.66757 290.66757 31882.653 31882.653 1631.6737 1631.6737 20000 149.1823 149.1823 73.66002 73.66002 292.27903 292.27903 31908.66 31908.66 -404.90257 -404.90257 Loop time of 611.322 on 1 procs for 1000 steps with 2000 atoms Performance: 0.141 ns/day, 169.812 hours/ns, 1.636 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 611.18 | 611.18 | 611.18 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045089 | 0.045089 | 0.045089 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082602 | 0.082602 | 0.082602 | 0.0 | 0.01 Other | | 0.01075 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128102 ave 128102 max 128102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128102 Ave neighs/atom = 64.051 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89088466116, Press = -3.87047461131836 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 149.1823 149.1823 73.66002 73.66002 292.27903 292.27903 31908.66 31908.66 -404.90257 -404.90257 21000 147.49858 147.49858 70.545948 70.545948 297.81463 297.81463 31920.178 31920.178 -1835.2051 -1835.2051 Loop time of 612.257 on 1 procs for 1000 steps with 2000 atoms Performance: 0.141 ns/day, 170.071 hours/ns, 1.633 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 612.02 | 612.02 | 612.02 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045001 | 0.045001 | 0.045001 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16237 | 0.16237 | 0.16237 | 0.0 | 0.03 Other | | 0.03084 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128062 ave 128062 max 128062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128062 Ave neighs/atom = 64.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.715770566107, Press = -3.43166312447488 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 147.49858 147.49858 70.545948 70.545948 297.81463 297.81463 31920.178 31920.178 -1835.2051 -1835.2051 22000 148.95584 148.95584 69.397966 69.397966 307.89718 307.89718 31922.624 31922.624 -2134.3976 -2134.3976 Loop time of 607.668 on 1 procs for 1000 steps with 2000 atoms Performance: 0.142 ns/day, 168.797 hours/ns, 1.646 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 607.53 | 607.53 | 607.53 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024863 | 0.024863 | 0.024863 | 0.0 | 0.00 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10254 | 0.10254 | 0.10254 | 0.0 | 0.02 Other | | 0.01082 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128060 ave 128060 max 128060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128060 Ave neighs/atom = 64.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.793671131291, Press = -2.90743819111697 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 148.95584 148.95584 69.397966 69.397966 307.89718 307.89718 31922.624 31922.624 -2134.3976 -2134.3976 23000 148.50672 148.50672 73.777075 73.777075 289.21147 289.21147 31952.048 31952.048 -3993.3379 -3993.3379 Loop time of 612.731 on 1 procs for 1000 steps with 2000 atoms Performance: 0.141 ns/day, 170.203 hours/ns, 1.632 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 612.54 | 612.54 | 612.54 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024947 | 0.024947 | 0.024947 | 0.0 | 0.00 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15016 | 0.15016 | 0.15016 | 0.0 | 0.02 Other | | 0.01078 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128048 ave 128048 max 128048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128048 Ave neighs/atom = 64.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.906632775249, Press = 0.867846522192367 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 148.50672 148.50672 73.777075 73.777075 289.21147 289.21147 31952.048 31952.048 -3993.3379 -3993.3379 24000 152.842 152.842 76.318889 76.318889 296.15235 296.15235 31896.779 31896.779 918.65224 918.65224 Loop time of 612.887 on 1 procs for 1000 steps with 2000 atoms Performance: 0.141 ns/day, 170.246 hours/ns, 1.632 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 612.62 | 612.62 | 612.62 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085111 | 0.085111 | 0.085111 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17573 | 0.17573 | 0.17573 | 0.0 | 0.03 Other | | 0.01079 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128062 ave 128062 max 128062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128062 Ave neighs/atom = 64.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.065652784196, Press = 0.420622653768193 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 152.842 152.842 76.318889 76.318889 296.15235 296.15235 31896.779 31896.779 918.65224 918.65224 25000 149.53998 149.53998 74.303983 74.303983 291.1711 291.1711 31884.038 31884.038 1512.2557 1512.2557 Loop time of 604.831 on 1 procs for 1000 steps with 2000 atoms Performance: 0.143 ns/day, 168.009 hours/ns, 1.653 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 604.58 | 604.58 | 604.58 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044944 | 0.044944 | 0.044944 | 0.0 | 0.01 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.19231 | 0.19231 | 0.19231 | 0.0 | 0.03 Other | | 0.01081 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128066 ave 128066 max 128066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128066 Ave neighs/atom = 64.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.107448373949, Press = -1.39696900863721 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 149.53998 149.53998 74.303983 74.303983 291.1711 291.1711 31884.038 31884.038 1512.2557 1512.2557 26000 145.17308 145.17308 71.957685 71.957685 283.35116 283.35116 31905.087 31905.087 -491.27937 -491.27937 Loop time of 577.098 on 1 procs for 1000 steps with 2000 atoms Performance: 0.150 ns/day, 160.305 hours/ns, 1.733 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 576.88 | 576.88 | 576.88 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040954 | 0.040954 | 0.040954 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14294 | 0.14294 | 0.14294 | 0.0 | 0.02 Other | | 0.03087 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128122 ave 128122 max 128122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128122 Ave neighs/atom = 64.061 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.090697662162, Press = -3.24382091375104 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 145.17308 145.17308 71.957685 71.957685 283.35116 283.35116 31905.087 31905.087 -491.27937 -491.27937 27000 150.54556 150.54556 76.600865 76.600865 286.17361 286.17361 31916.644 31916.644 -834.33386 -834.33386 Loop time of 571.671 on 1 procs for 1000 steps with 2000 atoms Performance: 0.151 ns/day, 158.798 hours/ns, 1.749 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 571.49 | 571.49 | 571.49 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044945 | 0.044945 | 0.044945 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12261 | 0.12261 | 0.12261 | 0.0 | 0.02 Other | | 0.01077 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128056 ave 128056 max 128056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128056 Ave neighs/atom = 64.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.990262885765, Press = -1.54877428430402 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 150.54556 150.54556 76.600865 76.600865 286.17361 286.17361 31916.644 31916.644 -834.33386 -834.33386 28000 148.75282 148.75282 71.760358 71.760358 297.96878 297.96878 31880.559 31880.559 1489.7884 1489.7884 Loop time of 572.597 on 1 procs for 1000 steps with 2000 atoms Performance: 0.151 ns/day, 159.055 hours/ns, 1.746 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 572.42 | 572.42 | 572.42 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024877 | 0.024877 | 0.024877 | 0.0 | 0.00 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14251 | 0.14251 | 0.14251 | 0.0 | 0.02 Other | | 0.01076 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128074 ave 128074 max 128074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128074 Ave neighs/atom = 64.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.95298517532, Press = 0.302887859560903 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 148.75282 148.75282 71.760358 71.760358 297.96878 297.96878 31880.559 31880.559 1489.7884 1489.7884 29000 148.83095 148.83095 74.831454 74.831454 286.38571 286.38571 31858.707 31858.707 3549.1249 3549.1249 Loop time of 576.219 on 1 procs for 1000 steps with 2000 atoms Performance: 0.150 ns/day, 160.061 hours/ns, 1.735 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 576.02 | 576.02 | 576.02 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045195 | 0.045195 | 0.045195 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14299 | 0.14299 | 0.14299 | 0.0 | 0.02 Other | | 0.01086 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128072 ave 128072 max 128072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128072 Ave neighs/atom = 64.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.965635708196, Press = -3.14375708243776 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 148.83095 148.83095 74.831454 74.831454 286.38571 286.38571 31858.707 31858.707 3549.1249 3549.1249 30000 150.38394 150.38394 74.092451 74.092451 295.25594 295.25594 31898.528 31898.528 345.8561 345.8561 Loop time of 580.327 on 1 procs for 1000 steps with 2000 atoms Performance: 0.149 ns/day, 161.202 hours/ns, 1.723 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 580.09 | 580.09 | 580.09 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054959 | 0.054959 | 0.054959 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.12266 | 0.12266 | 0.12266 | 0.0 | 0.02 Other | | 0.06095 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128076 ave 128076 max 128076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128076 Ave neighs/atom = 64.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.072745127157, Press = -2.10011556933557 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 150.38394 150.38394 74.092451 74.092451 295.25594 295.25594 31898.528 31898.528 345.8561 345.8561 31000 152.11715 152.11715 75.268599 75.268599 297.41183 297.41183 31926.071 31926.071 -1606.7428 -1606.7428 Loop time of 577.561 on 1 procs for 1000 steps with 2000 atoms Performance: 0.150 ns/day, 160.434 hours/ns, 1.731 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 577.41 | 577.41 | 577.41 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026427 | 0.026427 | 0.026427 | 0.0 | 0.00 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11264 | 0.11264 | 0.11264 | 0.0 | 0.02 Other | | 0.01091 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128080 ave 128080 max 128080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128080 Ave neighs/atom = 64.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.104947599648, Press = -2.25793242426456 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 152.11715 152.11715 75.268599 75.268599 297.41183 297.41183 31926.071 31926.071 -1606.7428 -1606.7428 32000 151.2555 151.2555 77.075967 77.075967 287.08246 287.08246 31904.244 31904.244 281.55933 281.55933 Loop time of 577.997 on 1 procs for 1000 steps with 2000 atoms Performance: 0.149 ns/day, 160.555 hours/ns, 1.730 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 577.68 | 577.68 | 577.68 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065139 | 0.065139 | 0.065139 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22291 | 0.22291 | 0.22291 | 0.0 | 0.04 Other | | 0.03079 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128068 ave 128068 max 128068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128068 Ave neighs/atom = 64.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.256007520453, Press = -1.24789495443109 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 151.2555 151.2555 77.075967 77.075967 287.08246 287.08246 31904.244 31904.244 281.55933 281.55933 33000 148.48515 148.48515 74.527253 74.527253 286.22472 286.22472 31859.099 31859.099 3498.1842 3498.1842 Loop time of 565.523 on 1 procs for 1000 steps with 2000 atoms Performance: 0.153 ns/day, 157.090 hours/ns, 1.768 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 565.3 | 565.3 | 565.3 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054976 | 0.054976 | 0.054976 | 0.0 | 0.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15301 | 0.15301 | 0.15301 | 0.0 | 0.03 Other | | 0.01088 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128112 ave 128112 max 128112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128112 Ave neighs/atom = 64.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.301216663384, Press = 1.4043801836372 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 148.48515 148.48515 74.527253 74.527253 286.22472 286.22472 31859.099 31859.099 3498.1842 3498.1842 34000 150.21904 150.21904 75.07104 75.07104 290.83052 290.83052 31881.016 31881.016 1992.4951 1992.4951 Loop time of 535.514 on 1 procs for 1000 steps with 2000 atoms Performance: 0.161 ns/day, 148.754 hours/ns, 1.867 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 535.31 | 535.31 | 535.31 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045026 | 0.045026 | 0.045026 | 0.0 | 0.01 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15263 | 0.15263 | 0.15263 | 0.0 | 0.03 Other | | 0.01079 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128112 ave 128112 max 128112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128112 Ave neighs/atom = 64.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.325337443849, Press = -3.18145289132698 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 150.21904 150.21904 75.07104 75.07104 290.83052 290.83052 31881.016 31881.016 1992.4951 1992.4951 35000 150.36969 150.36969 73.467227 73.467227 297.62047 297.62047 31946.327 31946.327 -3519.7496 -3519.7496 Loop time of 515.023 on 1 procs for 1000 steps with 2000 atoms Performance: 0.168 ns/day, 143.062 hours/ns, 1.942 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 514.88 | 514.88 | 514.88 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045155 | 0.045155 | 0.045155 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.082722 | 0.082722 | 0.082722 | 0.0 | 0.02 Other | | 0.01086 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128088 ave 128088 max 128088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128088 Ave neighs/atom = 64.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.302934859571, Press = -2.19542724828238 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 150.36969 150.36969 73.467227 73.467227 297.62047 297.62047 31946.327 31946.327 -3519.7496 -3519.7496 36000 145.33488 145.33488 71.81853 71.81853 284.51587 284.51587 31907.301 31907.301 -672.97014 -672.97014 Loop time of 503.443 on 1 procs for 1000 steps with 2000 atoms Performance: 0.172 ns/day, 139.845 hours/ns, 1.986 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 503.32 | 503.32 | 503.32 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025107 | 0.025107 | 0.025107 | 0.0 | 0.00 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082567 | 0.082567 | 0.082567 | 0.0 | 0.02 Other | | 0.01078 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128044 ave 128044 max 128044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128044 Ave neighs/atom = 64.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.243250447344, Press = -0.443532821541946 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 145.33488 145.33488 71.81853 71.81853 284.51587 284.51587 31907.301 31907.301 -672.97014 -672.97014 37000 150.70963 150.70963 73.245779 73.245779 299.79313 299.79313 31900.771 31900.771 146.39663 146.39663 Loop time of 504.168 on 1 procs for 1000 steps with 2000 atoms Performance: 0.171 ns/day, 140.047 hours/ns, 1.983 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 504 | 504 | 504 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024866 | 0.024866 | 0.024866 | 0.0 | 0.00 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13223 | 0.13223 | 0.13223 | 0.0 | 0.03 Other | | 0.01083 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128072 ave 128072 max 128072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128072 Ave neighs/atom = 64.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.188613113201, Press = -0.374630457544569 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 150.70963 150.70963 73.245779 73.245779 299.79313 299.79313 31900.771 31900.771 146.39663 146.39663 38000 147.99791 147.99791 73.96943 73.96943 286.49788 286.49788 31887.295 31887.295 1255.574 1255.574 Loop time of 510.01 on 1 procs for 1000 steps with 2000 atoms Performance: 0.169 ns/day, 141.669 hours/ns, 1.961 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 509.84 | 509.84 | 509.84 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034978 | 0.034978 | 0.034978 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12331 | 0.12331 | 0.12331 | 0.0 | 0.02 Other | | 0.01084 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128090 ave 128090 max 128090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128090 Ave neighs/atom = 64.045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.137212307168, Press = -1.94768185288423 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 147.99791 147.99791 73.96943 73.96943 286.49788 286.49788 31887.295 31887.295 1255.574 1255.574 39000 150.55013 150.55013 74.905624 74.905624 292.75204 292.75204 31931.198 31931.198 -2208.4284 -2208.4284 Loop time of 500.38 on 1 procs for 1000 steps with 2000 atoms Performance: 0.173 ns/day, 138.995 hours/ns, 1.998 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 500.2 | 500.2 | 500.2 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04513 | 0.04513 | 0.04513 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12234 | 0.12234 | 0.12234 | 0.0 | 0.02 Other | | 0.01079 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128080 ave 128080 max 128080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128080 Ave neighs/atom = 64.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.11762447044, Press = -2.08922206107851 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 150.55013 150.55013 74.905624 74.905624 292.75204 292.75204 31931.198 31931.198 -2208.4284 -2208.4284 40000 146.14944 146.14944 72.671145 72.671145 284.3686 284.3686 31923.155 31923.155 -1852.5026 -1852.5026 Loop time of 502.375 on 1 procs for 1000 steps with 2000 atoms Performance: 0.172 ns/day, 139.549 hours/ns, 1.991 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 502.22 | 502.22 | 502.22 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045058 | 0.045058 | 0.045058 | 0.0 | 0.01 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.10203 | 0.10203 | 0.10203 | 0.0 | 0.02 Other | | 0.0107 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128082 ave 128082 max 128082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128082 Ave neighs/atom = 64.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.105563392427, Press = 1.40884377103924 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 146.14944 146.14944 72.671145 72.671145 284.3686 284.3686 31923.155 31923.155 -1852.5026 -1852.5026 41000 150.60643 150.60643 72.965765 72.965765 300.47741 300.47741 31848.356 31848.356 4323.3064 4323.3064 Loop time of 492.238 on 1 procs for 1000 steps with 2000 atoms Performance: 0.176 ns/day, 136.733 hours/ns, 2.032 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 492.12 | 492.12 | 492.12 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024953 | 0.024953 | 0.024953 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.082429 | 0.082429 | 0.082429 | 0.0 | 0.02 Other | | 0.01077 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128096 ave 128096 max 128096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128096 Ave neighs/atom = 64.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.049144434296, Press = -0.405321419816644 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 150.60643 150.60643 72.965765 72.965765 300.47741 300.47741 31848.356 31848.356 4323.3064 4323.3064 42000 147.77967 147.77967 76.095824 76.095824 277.42388 277.42388 31890.837 31890.837 1288.0501 1288.0501 Loop time of 474.232 on 1 procs for 1000 steps with 2000 atoms Performance: 0.182 ns/day, 131.731 hours/ns, 2.109 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 474.03 | 474.03 | 474.03 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045047 | 0.045047 | 0.045047 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14301 | 0.14301 | 0.14301 | 0.0 | 0.03 Other | | 0.01085 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128068 ave 128068 max 128068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128068 Ave neighs/atom = 64.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.020096712815, Press = -1.77383548851422 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 147.77967 147.77967 76.095824 76.095824 277.42388 277.42388 31890.837 31890.837 1288.0501 1288.0501 43000 151.20145 151.20145 75.03786 75.03786 294.76099 294.76099 31927.702 31927.702 -1805.2661 -1805.2661 Loop time of 468.567 on 1 procs for 1000 steps with 2000 atoms Performance: 0.184 ns/day, 130.157 hours/ns, 2.134 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 468.4 | 468.4 | 468.4 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025046 | 0.025046 | 0.025046 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13099 | 0.13099 | 0.13099 | 0.0 | 0.03 Other | | 0.01076 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128072 ave 128072 max 128072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128072 Ave neighs/atom = 64.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.094947239734, Press = -1.77414596615947 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 151.20145 151.8983 86.06908 86.06908 338.71435 338.71435 31932.705 31932.705 -483.29151 -483.29151 44000 172.22552 172.22552 85.087395 85.087395 337.23357 337.23357 31907.67 31907.67 1442.8762 1442.8762 Loop time of 463.122 on 1 procs for 1000 steps with 2000 atoms Performance: 0.187 ns/day, 128.645 hours/ns, 2.159 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 462.99 | 462.99 | 462.99 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025055 | 0.025055 | 0.025055 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.092532 | 0.092532 | 0.092532 | 0.0 | 0.02 Other | | 0.01085 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128194 ave 128194 max 128194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128194 Ave neighs/atom = 64.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.868884350621, Press = -0.926287253598543 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 172.22552 172.22552 85.087395 85.087395 337.23357 337.23357 31907.67 31907.67 1442.8762 1442.8762 45000 165.52177 165.52177 83.787823 83.787823 316.31884 316.31884 31856.061 31856.061 5345.4799 5345.4799 Loop time of 432.991 on 1 procs for 1000 steps with 2000 atoms Performance: 0.200 ns/day, 120.275 hours/ns, 2.310 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 432.85 | 432.85 | 432.85 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045022 | 0.045022 | 0.045022 | 0.0 | 0.01 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.082643 | 0.082643 | 0.082643 | 0.0 | 0.02 Other | | 0.01082 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128148 ave 128148 max 128148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128148 Ave neighs/atom = 64.074 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.828816656186, Press = 0.932866323436867 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 165.52177 165.52177 83.787823 83.787823 316.31884 316.31884 31856.061 31856.061 5345.4799 5345.4799 46000 171.34073 171.34073 86.731598 86.731598 327.44611 327.44611 31920.045 31920.045 607.53613 607.53613 Loop time of 436.667 on 1 procs for 1000 steps with 2000 atoms Performance: 0.198 ns/day, 121.296 hours/ns, 2.290 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 436.51 | 436.51 | 436.51 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025251 | 0.025251 | 0.025251 | 0.0 | 0.01 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12274 | 0.12274 | 0.12274 | 0.0 | 0.03 Other | | 0.01089 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128158 ave 128158 max 128158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128158 Ave neighs/atom = 64.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.777107854247, Press = 1.13109910787785 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 171.34073 171.34073 86.731598 86.731598 327.44611 327.44611 31920.045 31920.045 607.53613 607.53613 47000 166.0104 166.0104 83.892377 83.892377 317.80522 317.80522 31937.41 31937.41 -1282.0225 -1282.0225 Loop time of 412.708 on 1 procs for 1000 steps with 2000 atoms Performance: 0.209 ns/day, 114.641 hours/ns, 2.423 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 412.57 | 412.57 | 412.57 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025157 | 0.025157 | 0.025157 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.082778 | 0.082778 | 0.082778 | 0.0 | 0.02 Other | | 0.0308 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128148 ave 128148 max 128148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128148 Ave neighs/atom = 64.074 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.72541429872, Press = -0.0657868603011653 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 166.0104 166.0104 83.892377 83.892377 317.80522 317.80522 31937.41 31937.41 -1282.0225 -1282.0225 48000 171.30865 171.30865 83.696824 83.696824 339.06683 339.06683 31948.382 31948.382 -2007.9672 -2007.9672 Loop time of 401.773 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.603 hours/ns, 2.489 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 401.61 | 401.61 | 401.61 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024817 | 0.024817 | 0.024817 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12226 | 0.12226 | 0.12226 | 0.0 | 0.03 Other | | 0.01072 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128118 ave 128118 max 128118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128118 Ave neighs/atom = 64.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.717769687098, Press = -0.721842206318294 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 171.30865 171.30865 83.696824 83.696824 339.06683 339.06683 31948.382 31948.382 -2007.9672 -2007.9672 49000 174.73701 174.73701 84.422076 84.422076 349.52815 349.52815 31940.092 31940.092 -1232.4515 -1232.4515 Loop time of 402.744 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.873 hours/ns, 2.483 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 402.63 | 402.63 | 402.63 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024858 | 0.024858 | 0.024858 | 0.0 | 0.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.082247 | 0.082247 | 0.082247 | 0.0 | 0.02 Other | | 0.01075 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128146 ave 128146 max 128146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128146 Ave neighs/atom = 64.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.742260160948, Press = -1.92913089956623 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 174.73701 174.73701 84.422076 84.422076 349.52815 349.52815 31940.092 31940.092 -1232.4515 -1232.4515 50000 169.36007 169.36007 84.566385 84.566385 328.16033 328.16033 31865.844 31865.844 4720.0119 4720.0119 Loop time of 399.753 on 1 procs for 1000 steps with 2000 atoms Performance: 0.216 ns/day, 111.043 hours/ns, 2.502 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 399.53 | 399.53 | 399.53 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02543 | 0.02543 | 0.02543 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16318 | 0.16318 | 0.16318 | 0.0 | 0.04 Other | | 0.03091 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128112 ave 128112 max 128112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128112 Ave neighs/atom = 64.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.788408537581, Press = -0.821935227381949 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 169.36007 169.36007 84.566385 84.566385 328.16033 328.16033 31865.844 31865.844 4720.0119 4720.0119 51000 173.79802 173.79802 85.94561 85.94561 339.99792 339.99792 31908.822 31908.822 1560.8805 1560.8805 Loop time of 400.723 on 1 procs for 1000 steps with 2000 atoms Performance: 0.216 ns/day, 111.312 hours/ns, 2.495 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 400.58 | 400.58 | 400.58 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025005 | 0.025005 | 0.025005 | 0.0 | 0.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10262 | 0.10262 | 0.10262 | 0.0 | 0.03 Other | | 0.01085 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128128 ave 128128 max 128128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128128 Ave neighs/atom = 64.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.850349713712, Press = 0.515085665965695 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 173.79802 173.79802 85.94561 85.94561 339.99792 339.99792 31908.822 31908.822 1560.8805 1560.8805 52000 171.264 171.264 83.095014 83.095014 341.22311 341.22311 31922.887 31922.887 22.833758 22.833758 Loop time of 399.516 on 1 procs for 1000 steps with 2000 atoms Performance: 0.216 ns/day, 110.977 hours/ns, 2.503 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 399.36 | 399.36 | 399.36 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025 | 0.025 | 0.025 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12254 | 0.12254 | 0.12254 | 0.0 | 0.03 Other | | 0.01072 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128132 ave 128132 max 128132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128132 Ave neighs/atom = 64.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.862816462073, Press = -0.209792444045428 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 171.264 171.264 83.095014 83.095014 341.22311 341.22311 31922.887 31922.887 22.833758 22.833758 53000 169.79664 169.79664 85.759101 85.759101 325.23397 325.23397 31922.352 31922.352 327.72167 327.72167 Loop time of 401.957 on 1 procs for 1000 steps with 2000 atoms Performance: 0.215 ns/day, 111.655 hours/ns, 2.488 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 401.82 | 401.82 | 401.82 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045126 | 0.045126 | 0.045126 | 0.0 | 0.01 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.082871 | 0.082871 | 0.082871 | 0.0 | 0.02 Other | | 0.01084 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128088 ave 128088 max 128088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128088 Ave neighs/atom = 64.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.925837819405, Press = 0.0437665782077446 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 169.79664 169.79664 85.759101 85.759101 325.23397 325.23397 31922.352 31922.352 327.72167 327.72167 54000 174.43483 174.43483 85.481778 85.481778 344.25749 344.25749 31959.243 31959.243 -2566.394 -2566.394 Loop time of 387.625 on 1 procs for 1000 steps with 2000 atoms Performance: 0.223 ns/day, 107.673 hours/ns, 2.580 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 387.51 | 387.51 | 387.51 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025064 | 0.025064 | 0.025064 | 0.0 | 0.01 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.083381 | 0.083381 | 0.083381 | 0.0 | 0.02 Other | | 0.01082 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128160 ave 128160 max 128160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128160 Ave neighs/atom = 64.08 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.963487001969, Press = -0.337820443719823 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 174.43483 174.43483 85.481778 85.481778 344.25749 344.25749 31959.243 31959.243 -2566.394 -2566.394 55000 170.02157 170.02157 83.128301 83.128301 336.28594 336.28594 31943.593 31943.593 -1618.5489 -1618.5489 Loop time of 364.022 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.117 hours/ns, 2.747 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 363.88 | 363.88 | 363.88 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024997 | 0.024997 | 0.024997 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10275 | 0.10275 | 0.10275 | 0.0 | 0.03 Other | | 0.01086 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128128 ave 128128 max 128128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128128 Ave neighs/atom = 64.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.975142027645, Press = -1.87022501762687 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 170.02157 170.02157 83.128301 83.128301 336.28594 336.28594 31943.593 31943.593 -1618.5489 -1618.5489 56000 173.19357 173.19357 85.682787 85.682787 338.67578 338.67578 31892.159 31892.159 2801.8534 2801.8534 Loop time of 367.452 on 1 procs for 1000 steps with 2000 atoms Performance: 0.235 ns/day, 102.070 hours/ns, 2.721 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 367.29 | 367.29 | 367.29 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035054 | 0.035054 | 0.035054 | 0.0 | 0.01 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.1126 | 0.1126 | 0.1126 | 0.0 | 0.03 Other | | 0.01071 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128118 ave 128118 max 128118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128118 Ave neighs/atom = 64.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.997587062821, Press = -0.848863109022009 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 173.19357 173.19357 85.682787 85.682787 338.67578 338.67578 31892.159 31892.159 2801.8534 2801.8534 57000 166.15606 166.15606 82.981122 82.981122 321.89561 321.89561 31899.2 31899.2 1779.7687 1779.7687 Loop time of 367.57 on 1 procs for 1000 steps with 2000 atoms Performance: 0.235 ns/day, 102.103 hours/ns, 2.721 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 367.41 | 367.41 | 367.41 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025086 | 0.025086 | 0.025086 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12309 | 0.12309 | 0.12309 | 0.0 | 0.03 Other | | 0.01089 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128152 ave 128152 max 128152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128152 Ave neighs/atom = 64.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.973360447843, Press = 0.505256521350782 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 166.15606 166.15606 82.981122 82.981122 321.89561 321.89561 31899.2 31899.2 1779.7687 1779.7687 58000 171.56069 171.56069 83.887242 83.887242 339.3053 339.3053 31928.416 31928.416 -321.15764 -321.15764 Loop time of 367.324 on 1 procs for 1000 steps with 2000 atoms Performance: 0.235 ns/day, 102.035 hours/ns, 2.722 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 367.19 | 367.19 | 367.19 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025041 | 0.025041 | 0.025041 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.082862 | 0.082862 | 0.082862 | 0.0 | 0.02 Other | | 0.03082 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128140 ave 128140 max 128140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128140 Ave neighs/atom = 64.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.939765877399, Press = 0.212391033792963 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 171.56069 171.56069 83.887242 83.887242 339.3053 339.3053 31928.416 31928.416 -321.15764 -321.15764 59000 169.6927 169.6927 83.686655 83.686655 332.85227 332.85227 31938.18 31938.18 -1322.3739 -1322.3739 Loop time of 366.549 on 1 procs for 1000 steps with 2000 atoms Performance: 0.236 ns/day, 101.819 hours/ns, 2.728 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 366.43 | 366.43 | 366.43 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025111 | 0.025111 | 0.025111 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.082786 | 0.082786 | 0.082786 | 0.0 | 0.02 Other | | 0.0108 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128090 ave 128090 max 128090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128090 Ave neighs/atom = 64.045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.900950917622, Press = -0.0642981480018361 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 169.6927 169.6927 83.686655 83.686655 332.85227 332.85227 31938.18 31938.18 -1322.3739 -1322.3739 60000 171.36171 171.36171 85.637428 85.637428 331.76182 331.76182 31930.118 31930.118 -319.69004 -319.69004 Loop time of 351.931 on 1 procs for 1000 steps with 2000 atoms Performance: 0.246 ns/day, 97.759 hours/ns, 2.841 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 351.79 | 351.79 | 351.79 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024975 | 0.024975 | 0.024975 | 0.0 | 0.01 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10241 | 0.10241 | 0.10241 | 0.0 | 0.03 Other | | 0.01072 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128108 ave 128108 max 128108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128108 Ave neighs/atom = 64.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.904388577783, Press = -0.599949850621536 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 171.36171 171.36171 85.637428 85.637428 331.76182 331.76182 31930.118 31930.118 -319.69004 -319.69004 61000 175.45981 175.45981 85.707273 85.707273 347.35159 347.35159 31920.085 31920.085 686.71134 686.71134 Loop time of 319.494 on 1 procs for 1000 steps with 2000 atoms Performance: 0.270 ns/day, 88.748 hours/ns, 3.130 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 | 319.38 | 319.38 | 319.38 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024436 | 0.024436 | 0.024436 | 0.0 | 0.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.081096 | 0.081096 | 0.081096 | 0.0 | 0.03 Other | | 0.01047 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128154 ave 128154 max 128154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128154 Ave neighs/atom = 64.077 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.925952934228, Press = -0.498208233795493 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 175.45981 175.45981 85.707273 85.707273 347.35159 347.35159 31920.085 31920.085 686.71134 686.71134 62000 170.25235 170.25235 83.789614 83.789614 334.61973 334.61973 31911.287 31911.287 1034.3883 1034.3883 Loop time of 312.633 on 1 procs for 1000 steps with 2000 atoms Performance: 0.276 ns/day, 86.843 hours/ns, 3.199 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 | 312.52 | 312.52 | 312.52 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024468 | 0.024468 | 0.024468 | 0.0 | 0.01 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.080624 | 0.080624 | 0.080624 | 0.0 | 0.03 Other | | 0.01094 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128180 ave 128180 max 128180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128180 Ave neighs/atom = 64.09 Neighbor list builds = 0 Dangerous builds = 0 31924.5818060866 LAMMPS calculation completed