LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.93959 4.93959 4.93959 Created orthogonal box = (0 0 0) to (49.3959 49.3959 49.3959) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000487804 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 120523.513164844 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 = 12.1546 ghost atom cutoff = 12.1546 binsize = 6.0773, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1546 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) = 7.385 | 7.385 | 7.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7895.3767 -7895.3767 -8067.5857 -8067.5857 333.15 333.15 120523.51 120523.51 1526.1691 1526.1691 1000 -7700.6616 -7700.6616 -7873.4258 -7873.4258 334.22411 334.22411 122887.53 122887.53 -130.37129 -130.37129 Loop time of 43.6902 on 1 procs for 1000 steps with 4000 atoms Performance: 1.978 ns/day, 12.136 hours/ns, 22.888 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.173 | 43.173 | 43.173 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07211 | 0.07211 | 0.07211 | 0.0 | 0.17 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.40444 | 0.40444 | 0.40444 | 0.0 | 0.93 Other | | 0.04083 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 992000 ave 992000 max 992000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 992000 Ave neighs/atom = 248 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) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7700.6616 -7700.6616 -7873.4258 -7873.4258 334.22411 334.22411 122887.53 122887.53 -130.37129 -130.37129 2000 -7730.5488 -7730.5488 -7896.2097 -7896.2097 320.48211 320.48211 122656.72 122656.72 -205.89946 -205.89946 Loop time of 45.3826 on 1 procs for 1000 steps with 4000 atoms Performance: 1.904 ns/day, 12.606 hours/ns, 22.035 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.706 | 44.706 | 44.706 | 0.0 | 98.51 Neigh | 0.045938 | 0.045938 | 0.045938 | 0.0 | 0.10 Comm | 0.15363 | 0.15363 | 0.15363 | 0.0 | 0.34 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.41501 | 0.41501 | 0.41501 | 0.0 | 0.91 Other | | 0.06147 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8222 ave 8222 max 8222 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: 940364 ave 940364 max 943548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943548 Ave neighs/atom = 235.887 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) = 7.385 | 7.385 | 7.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7792.8729 -7792.8729 -7927.953 -7927.953 261.32176 261.32176 122145.67 122145.67 199.44031 199.44031 3000 -7777.7715 -7777.7715 -7921.4579 -7921.4579 277.97107 277.97107 122258.75 122258.75 128.15803 128.15803 Loop time of 42.963 on 1 procs for 1000 steps with 4000 atoms Performance: 2.011 ns/day, 11.934 hours/ns, 23.276 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.536 | 42.536 | 42.536 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1012 | 0.1012 | 0.1012 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30487 | 0.30487 | 0.30487 | 0.0 | 0.71 Other | | 0.02085 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8201 ave 8201 max 8201 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: 943942 ave 943942 max 943942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943942 Ave neighs/atom = 235.986 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) = 7.385 | 7.385 | 7.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7777.7715 -7777.7715 -7921.4579 -7921.4579 277.97107 277.97107 122258.75 122258.75 128.15803 128.15803 4000 -7781.911 -7781.911 -7923.4344 -7923.4344 273.78647 273.78647 122339.79 122339.79 -228.19914 -228.19914 Loop time of 42.8711 on 1 procs for 1000 steps with 4000 atoms Performance: 2.015 ns/day, 11.909 hours/ns, 23.326 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.316 | 42.316 | 42.316 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12284 | 0.12284 | 0.12284 | 0.0 | 0.29 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.3207 | 0.3207 | 0.3207 | 0.0 | 0.75 Other | | 0.1111 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8223 ave 8223 max 8223 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: 942812 ave 942812 max 942812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942812 Ave neighs/atom = 235.703 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) = 7.385 | 7.385 | 7.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7781.911 -7781.911 -7923.4344 -7923.4344 273.78647 273.78647 122339.79 122339.79 -228.19914 -228.19914 5000 -7779.582 -7779.582 -7923.2076 -7923.2076 277.85345 277.85345 122331.33 122331.33 -171.61119 -171.61119 Loop time of 43.8833 on 1 procs for 1000 steps with 4000 atoms Performance: 1.969 ns/day, 12.190 hours/ns, 22.788 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.414 | 43.414 | 43.414 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092898 | 0.092898 | 0.092898 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33515 | 0.33515 | 0.33515 | 0.0 | 0.76 Other | | 0.04096 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8205 ave 8205 max 8205 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: 941750 ave 941750 max 941750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941750 Ave neighs/atom = 235.438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 275.9390217976, Press = 80.9373341995815 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7779.582 -7779.582 -7923.2076 -7923.2076 277.85345 277.85345 122331.33 122331.33 -171.61119 -171.61119 6000 -7785.4615 -7785.4615 -7923.6795 -7923.6795 267.39221 267.39221 122223.16 122223.16 112.25375 112.25375 Loop time of 42.4756 on 1 procs for 1000 steps with 4000 atoms Performance: 2.034 ns/day, 11.799 hours/ns, 23.543 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.962 | 41.962 | 41.962 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092934 | 0.092934 | 0.092934 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39936 | 0.39936 | 0.39936 | 0.0 | 0.94 Other | | 0.02076 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8223 ave 8223 max 8223 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: 942130 ave 942130 max 942130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942130 Ave neighs/atom = 235.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.026529924334, Press = 9.31974702726255 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7785.4615 -7785.4615 -7923.6795 -7923.6795 267.39221 267.39221 122223.16 122223.16 112.25375 112.25375 7000 -7785.0251 -7785.0251 -7924.0334 -7924.0334 268.92085 268.92085 122311.2 122311.2 -196.69851 -196.69851 Loop time of 41.484 on 1 procs for 1000 steps with 4000 atoms Performance: 2.083 ns/day, 11.523 hours/ns, 24.106 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.94 | 40.94 | 40.94 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12277 | 0.12277 | 0.12277 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39995 | 0.39995 | 0.39995 | 0.0 | 0.96 Other | | 0.02107 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8200 ave 8200 max 8200 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: 943492 ave 943492 max 943492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943492 Ave neighs/atom = 235.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.43687285352, Press = 3.94772229256895 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7785.0251 -7785.0251 -7924.0334 -7924.0334 268.92085 268.92085 122311.2 122311.2 -196.69851 -196.69851 8000 -7781.6331 -7781.6331 -7925.4349 -7925.4349 278.19433 278.19433 122217.99 122217.99 132.09997 132.09997 Loop time of 40.1364 on 1 procs for 1000 steps with 4000 atoms Performance: 2.153 ns/day, 11.149 hours/ns, 24.915 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.633 | 39.633 | 39.633 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053039 | 0.053039 | 0.053039 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38892 | 0.38892 | 0.38892 | 0.0 | 0.97 Other | | 0.06087 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8207 ave 8207 max 8207 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: 942362 ave 942362 max 942362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942362 Ave neighs/atom = 235.59 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.275962821003, Press = 5.19682008918956 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7781.6331 -7781.6331 -7925.4349 -7925.4349 278.19433 278.19433 122217.99 122217.99 132.09997 132.09997 9000 -7780.0126 -7780.0126 -7921.5879 -7921.5879 273.88699 273.88699 122323.5 122323.5 -123.90451 -123.90451 Loop time of 39.648 on 1 procs for 1000 steps with 4000 atoms Performance: 2.179 ns/day, 11.013 hours/ns, 25.222 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.138 | 39.138 | 39.138 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06885 | 0.06885 | 0.06885 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37988 | 0.37988 | 0.37988 | 0.0 | 0.96 Other | | 0.0608 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8210 ave 8210 max 8210 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: 943180 ave 943180 max 943180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943180 Ave neighs/atom = 235.795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.162037403362, Press = 3.33559634127957 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7780.0126 -7780.0126 -7921.5879 -7921.5879 273.88699 273.88699 122323.5 122323.5 -123.90451 -123.90451 10000 -7779.023 -7779.023 -7919.7939 -7919.7939 272.331 272.331 122294.17 122294.17 28.544059 28.544059 Loop time of 38.5875 on 1 procs for 1000 steps with 4000 atoms Performance: 2.239 ns/day, 10.719 hours/ns, 25.915 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 | 38.134 | 38.134 | 38.134 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092987 | 0.092987 | 0.092987 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27962 | 0.27962 | 0.27962 | 0.0 | 0.72 Other | | 0.0809 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8203 ave 8203 max 8203 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: 942364 ave 942364 max 942364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942364 Ave neighs/atom = 235.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.107082475111, Press = 3.49088567718774 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7779.023 -7779.023 -7919.7939 -7919.7939 272.331 272.331 122294.17 122294.17 28.544059 28.544059 11000 -7781.9411 -7781.9411 -7922.4734 -7922.4734 271.86917 271.86917 122345.12 122345.12 -224.30991 -224.30991 Loop time of 36.7636 on 1 procs for 1000 steps with 4000 atoms Performance: 2.350 ns/day, 10.212 hours/ns, 27.201 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 | 36.271 | 36.271 | 36.271 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13249 | 0.13249 | 0.13249 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31974 | 0.31974 | 0.31974 | 0.0 | 0.87 Other | | 0.04084 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8203 ave 8203 max 8203 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: 942470 ave 942470 max 942470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942470 Ave neighs/atom = 235.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.118570906089, Press = 3.32362469545454 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7781.9411 -7781.9411 -7922.4734 -7922.4734 271.86917 271.86917 122345.12 122345.12 -224.30991 -224.30991 12000 -7778.5584 -7778.5584 -7919.3141 -7919.3141 272.30158 272.30158 122378.8 122378.8 -224.66334 -224.66334 Loop time of 36.9727 on 1 procs for 1000 steps with 4000 atoms Performance: 2.337 ns/day, 10.270 hours/ns, 27.047 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.557 | 36.557 | 36.557 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053326 | 0.053326 | 0.053326 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30094 | 0.30094 | 0.30094 | 0.0 | 0.81 Other | | 0.06131 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8208 ave 8208 max 8208 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: 942090 ave 942090 max 942090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942090 Ave neighs/atom = 235.523 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.174165327511, Press = 2.12239286790221 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7778.5584 -7778.5584 -7919.3141 -7919.3141 272.30158 272.30158 122378.8 122378.8 -224.66334 -224.66334 13000 -7783.0332 -7783.0332 -7926.7443 -7926.7443 278.01895 278.01895 122376.24 122376.24 -436.36709 -436.36709 Loop time of 31.5169 on 1 procs for 1000 steps with 4000 atoms Performance: 2.741 ns/day, 8.755 hours/ns, 31.729 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.121 | 31.121 | 31.121 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11317 | 0.11317 | 0.11317 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24092 | 0.24092 | 0.24092 | 0.0 | 0.76 Other | | 0.04145 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8200 ave 8200 max 8200 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: 941742 ave 941742 max 941742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941742 Ave neighs/atom = 235.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.39720584678, Press = 1.19378161424684 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7783.0332 -7783.0332 -7926.7443 -7926.7443 278.01895 278.01895 122376.24 122376.24 -436.36709 -436.36709 14000 -7780.8608 -7780.8608 -7922.8906 -7922.8906 274.76636 274.76636 122619.16 122619.16 -1163.1723 -1163.1723 Loop time of 34.0166 on 1 procs for 1000 steps with 4000 atoms Performance: 2.540 ns/day, 9.449 hours/ns, 29.397 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.481 | 33.481 | 33.481 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07317 | 0.07317 | 0.07317 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44117 | 0.44117 | 0.44117 | 0.0 | 1.30 Other | | 0.02109 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8204 ave 8204 max 8204 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: 941944 ave 941944 max 941944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941944 Ave neighs/atom = 235.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.374732380017, Press = 1.5014204532811 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7762.0131 -7762.0131 -7914.7702 -7914.7702 295.51899 295.51899 122369.21 122369.21 52.398777 52.398777 15000 -7758.8874 -7758.8874 -7912.301 -7912.301 296.78904 296.78904 122586.03 122586.03 -586.6781 -586.6781 Loop time of 34.9744 on 1 procs for 1000 steps with 4000 atoms Performance: 2.470 ns/day, 9.715 hours/ns, 28.592 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.511 | 34.511 | 34.511 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11289 | 0.11289 | 0.11289 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27943 | 0.27943 | 0.27943 | 0.0 | 0.80 Other | | 0.07089 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8218 ave 8218 max 8218 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: 941688 ave 941688 max 941688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941688 Ave neighs/atom = 235.422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.37144022628, Press = -0.717737650246789 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7758.8874 -7758.8874 -7912.301 -7912.301 296.78904 296.78904 122586.03 122586.03 -586.6781 -586.6781 16000 -7766.4657 -7766.4657 -7915.2801 -7915.2801 287.89159 287.89159 122491.23 122491.23 -406.58275 -406.58275 Loop time of 35.3493 on 1 procs for 1000 steps with 4000 atoms Performance: 2.444 ns/day, 9.819 hours/ns, 28.289 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.879 | 34.879 | 34.879 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11336 | 0.11336 | 0.11336 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3361 | 0.3361 | 0.3361 | 0.0 | 0.95 Other | | 0.02117 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8205 ave 8205 max 8205 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: 940094 ave 940094 max 940094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940094 Ave neighs/atom = 235.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.304498354524, Press = 1.15286740595732 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7766.4657 -7766.4657 -7915.2801 -7915.2801 287.89159 287.89159 122491.23 122491.23 -406.58275 -406.58275 17000 -7761.3951 -7761.3951 -7909.9543 -7909.9543 287.39787 287.39787 122418.88 122418.88 14.100257 14.100257 Loop time of 28.8796 on 1 procs for 1000 steps with 4000 atoms Performance: 2.992 ns/day, 8.022 hours/ns, 34.627 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.418 | 28.418 | 28.418 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11401 | 0.11401 | 0.11401 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2665 | 0.2665 | 0.2665 | 0.0 | 0.92 Other | | 0.0813 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8201 ave 8201 max 8201 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: 940810 ave 940810 max 940810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940810 Ave neighs/atom = 235.202 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.187058444609, Press = 1.79961355482451 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7761.3951 -7761.3951 -7909.9543 -7909.9543 287.39787 287.39787 122418.88 122418.88 14.100257 14.100257 18000 -7757.7862 -7757.7862 -7911.1296 -7911.1296 296.65333 296.65333 122451.89 122451.89 -90.588157 -90.588157 Loop time of 27.2452 on 1 procs for 1000 steps with 4000 atoms Performance: 3.171 ns/day, 7.568 hours/ns, 36.704 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.909 | 26.909 | 26.909 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094013 | 0.094013 | 0.094013 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20097 | 0.20097 | 0.20097 | 0.0 | 0.74 Other | | 0.04146 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8214 ave 8214 max 8214 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: 941502 ave 941502 max 941502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941502 Ave neighs/atom = 235.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.235038684913, Press = 1.42175861886303 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7757.7862 -7757.7862 -7911.1296 -7911.1296 296.65333 296.65333 122451.89 122451.89 -90.588157 -90.588157 19000 -7763.6037 -7763.6037 -7913.8603 -7913.8603 290.68158 290.68158 122304.11 122304.11 291.42627 291.42627 Loop time of 26.2897 on 1 procs for 1000 steps with 4000 atoms Performance: 3.286 ns/day, 7.303 hours/ns, 38.038 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.964 | 25.964 | 25.964 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053477 | 0.053477 | 0.053477 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25073 | 0.25073 | 0.25073 | 0.0 | 0.95 Other | | 0.02174 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8219 ave 8219 max 8219 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: 941248 ave 941248 max 941248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941248 Ave neighs/atom = 235.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.308028302445, Press = 2.45323243284088 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7763.6037 -7763.6037 -7913.8603 -7913.8603 290.68158 290.68158 122304.11 122304.11 291.42627 291.42627 20000 -7764.7995 -7764.7995 -7915.0946 -7915.0946 290.75599 290.75599 122219.4 122219.4 540.99449 540.99449 Loop time of 30.0034 on 1 procs for 1000 steps with 4000 atoms Performance: 2.880 ns/day, 8.334 hours/ns, 33.330 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.647 | 29.647 | 29.647 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093704 | 0.093704 | 0.093704 | 0.0 | 0.31 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.24146 | 0.24146 | 0.24146 | 0.0 | 0.80 Other | | 0.02119 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8220 ave 8220 max 8220 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: 942562 ave 942562 max 942562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942562 Ave neighs/atom = 235.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.225993617078, Press = 0.764949625388349 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7764.7995 -7764.7995 -7915.0946 -7915.0946 290.75599 290.75599 122219.4 122219.4 540.99449 540.99449 21000 -7765.017 -7765.017 -7915.919 -7915.919 291.93003 291.93003 122247.32 122247.32 421.92359 421.92359 Loop time of 28.5206 on 1 procs for 1000 steps with 4000 atoms Performance: 3.029 ns/day, 7.922 hours/ns, 35.062 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.154 | 28.154 | 28.154 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093531 | 0.093531 | 0.093531 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24174 | 0.24174 | 0.24174 | 0.0 | 0.85 Other | | 0.03117 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8208 ave 8208 max 8208 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: 943274 ave 943274 max 943274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943274 Ave neighs/atom = 235.819 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.188458560472, Press = 0.238095333370479 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7765.017 -7765.017 -7915.919 -7915.919 291.93003 291.93003 122247.32 122247.32 421.92359 421.92359 22000 -7758.527 -7758.527 -7909.7081 -7909.7081 292.47006 292.47006 122395.41 122395.41 126.255 126.255 Loop time of 27.1193 on 1 procs for 1000 steps with 4000 atoms Performance: 3.186 ns/day, 7.533 hours/ns, 36.874 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.736 | 26.736 | 26.736 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094438 | 0.094438 | 0.094438 | 0.0 | 0.35 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.24721 | 0.24721 | 0.24721 | 0.0 | 0.91 Other | | 0.04119 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8212 ave 8212 max 8212 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: 942850 ave 942850 max 942850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942850 Ave neighs/atom = 235.713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.206192274431, Press = 0.776422701883397 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7758.527 -7758.527 -7909.7081 -7909.7081 292.47006 292.47006 122395.41 122395.41 126.255 126.255 23000 -7759.4001 -7759.4001 -7912.8131 -7912.8131 296.78785 296.78785 122268.8 122268.8 468.5024 468.5024 Loop time of 26.9859 on 1 procs for 1000 steps with 4000 atoms Performance: 3.202 ns/day, 7.496 hours/ns, 37.056 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.669 | 26.669 | 26.669 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11412 | 0.11412 | 0.11412 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18119 | 0.18119 | 0.18119 | 0.0 | 0.67 Other | | 0.02136 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8204 ave 8204 max 8204 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: 941626 ave 941626 max 941626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941626 Ave neighs/atom = 235.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.223265091022, Press = 0.480905336093154 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7759.4001 -7759.4001 -7912.8131 -7912.8131 296.78785 296.78785 122268.8 122268.8 468.5024 468.5024 24000 -7757.9687 -7757.9687 -7911.3617 -7911.3617 296.74918 296.74918 122150.12 122150.12 923.30363 923.30363 Loop time of 26.0502 on 1 procs for 1000 steps with 4000 atoms Performance: 3.317 ns/day, 7.236 hours/ns, 38.387 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.698 | 25.698 | 25.698 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08193 | 0.08193 | 0.08193 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23903 | 0.23903 | 0.23903 | 0.0 | 0.92 Other | | 0.0315 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8212 ave 8212 max 8212 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: 942734 ave 942734 max 942734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942734 Ave neighs/atom = 235.684 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.342966335685, Press = -0.615598448626066 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7757.9687 -7757.9687 -7911.3617 -7911.3617 296.74918 296.74918 122150.12 122150.12 923.30363 923.30363 25000 -7764.7997 -7764.7997 -7911.767 -7911.767 284.3182 284.3182 122376.81 122376.81 72.409191 72.409191 Loop time of 26.1057 on 1 procs for 1000 steps with 4000 atoms Performance: 3.310 ns/day, 7.252 hours/ns, 38.306 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.76 | 25.76 | 25.76 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089184 | 0.089184 | 0.089184 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18117 | 0.18117 | 0.18117 | 0.0 | 0.69 Other | | 0.07508 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8206 ave 8206 max 8206 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: 943976 ave 943976 max 943976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943976 Ave neighs/atom = 235.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.290527980969, Press = -0.72621206737702 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7764.7997 -7764.7997 -7911.767 -7911.767 284.3182 284.3182 122376.81 122376.81 72.409191 72.409191 26000 -7761.9741 -7761.9741 -7913.4664 -7913.4664 293.07207 293.07207 122459.53 122459.53 -231.32375 -231.32375 Loop time of 24.555 on 1 procs for 1000 steps with 4000 atoms Performance: 3.519 ns/day, 6.821 hours/ns, 40.725 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.277 | 24.277 | 24.277 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054121 | 0.054121 | 0.054121 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20257 | 0.20257 | 0.20257 | 0.0 | 0.82 Other | | 0.02133 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8213 ave 8213 max 8213 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: 941706 ave 941706 max 941706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941706 Ave neighs/atom = 235.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.252553615465, Press = 0.226927916994058 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7761.9741 -7761.9741 -7913.4664 -7913.4664 293.07207 293.07207 122459.53 122459.53 -231.32375 -231.32375 27000 -7761.5227 -7761.5227 -7910.0637 -7910.0637 287.36261 287.36261 122503.09 122503.09 -279.43379 -279.43379 Loop time of 25.0126 on 1 procs for 1000 steps with 4000 atoms Performance: 3.454 ns/day, 6.948 hours/ns, 39.980 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.709 | 24.709 | 24.709 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053961 | 0.053961 | 0.053961 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18864 | 0.18864 | 0.18864 | 0.0 | 0.75 Other | | 0.06135 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8223 ave 8223 max 8223 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: 941284 ave 941284 max 941284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941284 Ave neighs/atom = 235.321 Neighbor list builds = 0 Dangerous builds = 0 122410.757247307 LAMMPS calculation completed