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 = 5.55994 5.55994 5.55994 Created orthogonal box = (0 0 0) to (55.5994 55.5994 55.5994) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000519037 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 171873.927712051 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 = 18.8661 ghost atom cutoff = 18.8661 binsize = 9.43305, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 18.8661 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) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7283.8462 -7283.8462 -7425.0405 -7425.0405 273.15 273.15 171873.93 171873.93 877.4578 877.4578 1000 -7129.2108 -7129.2108 -7272.5871 -7272.5871 277.37116 277.37116 175221.27 175221.27 8.8810642 8.8810642 Loop time of 132.334 on 1 procs for 1000 steps with 4000 atoms Performance: 0.653 ns/day, 36.759 hours/ns, 7.557 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.36 | 131.36 | 131.36 | 0.0 | 99.26 Neigh | 0.45314 | 0.45314 | 0.45314 | 0.0 | 0.34 Comm | 0.10552 | 0.10552 | 0.10552 | 0.0 | 0.08 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.35601 | 0.35601 | 0.35601 | 0.0 | 0.27 Other | | 0.06384 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55338e+06 ave 2.55338e+06 max 2.55338e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553378 Ave neighs/atom = 638.345 Neighbor list builds = 3 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) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7129.2108 -7129.2108 -7272.5871 -7272.5871 277.37116 277.37116 175221.27 175221.27 8.8810642 8.8810642 2000 -7147.2828 -7147.2828 -7284.4818 -7284.4818 265.42068 265.42068 175118.43 175118.43 -134.597 -134.597 Loop time of 129.422 on 1 procs for 1000 steps with 4000 atoms Performance: 0.668 ns/day, 35.951 hours/ns, 7.727 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.85 | 127.85 | 127.85 | 0.0 | 98.78 Neigh | 1.0022 | 1.0022 | 1.0022 | 0.0 | 0.77 Comm | 0.16909 | 0.16909 | 0.16909 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.3789 | 0.3789 | 0.3789 | 0.0 | 0.29 Other | | 0.02375 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55532e+06 ave 2.55532e+06 max 2.55532e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2555324 Ave neighs/atom = 638.831 Neighbor list builds = 6 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) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7147.2828 -7147.2828 -7284.4818 -7284.4818 265.42068 265.42068 175118.43 175118.43 -134.597 -134.597 3000 -7132.1606 -7132.1606 -7276.0072 -7276.0072 278.28098 278.28098 175239.63 175239.63 -64.275695 -64.275695 Loop time of 121.229 on 1 procs for 1000 steps with 4000 atoms Performance: 0.713 ns/day, 33.675 hours/ns, 8.249 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.89 | 119.89 | 119.89 | 0.0 | 98.90 Neigh | 0.6564 | 0.6564 | 0.6564 | 0.0 | 0.54 Comm | 0.25903 | 0.25903 | 0.25903 | 0.0 | 0.21 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.37703 | 0.37703 | 0.37703 | 0.0 | 0.31 Other | | 0.04361 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55826e+06 ave 2.55826e+06 max 2.55826e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2558258 Ave neighs/atom = 639.564 Neighbor list builds = 5 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) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7132.1606 -7132.1606 -7276.0072 -7276.0072 278.28098 278.28098 175239.63 175239.63 -64.275695 -64.275695 4000 -7142.5343 -7142.5343 -7282.1503 -7282.1503 270.09664 270.09664 174917.71 174917.71 111.09203 111.09203 Loop time of 119.589 on 1 procs for 1000 steps with 4000 atoms Performance: 0.722 ns/day, 33.219 hours/ns, 8.362 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 | 118.08 | 118.08 | 118.08 | 0.0 | 98.74 Neigh | 0.87632 | 0.87632 | 0.87632 | 0.0 | 0.73 Comm | 0.30922 | 0.30922 | 0.30922 | 0.0 | 0.26 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.00 Modify | 0.29675 | 0.29675 | 0.29675 | 0.0 | 0.25 Other | | 0.02374 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55706e+06 ave 2.55706e+06 max 2.55706e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2557058 Ave neighs/atom = 639.264 Neighbor list builds = 6 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) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7142.5343 -7142.5343 -7282.1503 -7282.1503 270.09664 270.09664 174917.71 174917.71 111.09203 111.09203 5000 -7137.0084 -7137.0084 -7277.252 -7277.252 271.31078 271.31078 174898.6 174898.6 196.59978 196.59978 Loop time of 119.495 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.193 hours/ns, 8.369 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 | 117.97 | 117.97 | 117.97 | 0.0 | 98.73 Neigh | 1.0171 | 1.0171 | 1.0171 | 0.0 | 0.85 Comm | 0.18929 | 0.18929 | 0.18929 | 0.0 | 0.16 Output | 0.013258 | 0.013258 | 0.013258 | 0.0 | 0.01 Modify | 0.27668 | 0.27668 | 0.27668 | 0.0 | 0.23 Other | | 0.02342 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55567e+06 ave 2.55567e+06 max 2.55567e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2555666 Ave neighs/atom = 638.917 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 270.044656519875, Press = 4.90364977748554 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7137.0084 -7137.0084 -7277.252 -7277.252 271.31078 271.31078 174898.6 174898.6 196.59978 196.59978 6000 -7139.7844 -7139.7844 -7278.1101 -7278.1101 267.60046 267.60046 175175.55 175175.55 -80.745196 -80.745196 Loop time of 119.264 on 1 procs for 1000 steps with 4000 atoms Performance: 0.724 ns/day, 33.129 hours/ns, 8.385 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 | 117.69 | 117.69 | 117.69 | 0.0 | 98.68 Neigh | 1.0431 | 1.0431 | 1.0431 | 0.0 | 0.87 Comm | 0.1682 | 0.1682 | 0.1682 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32076 | 0.32076 | 0.32076 | 0.0 | 0.27 Other | | 0.04321 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55516e+06 ave 2.55516e+06 max 2.55516e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2555162 Ave neighs/atom = 638.79 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 273.684410650362, Press = -10.6149444358787 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7139.7844 -7139.7844 -7278.1101 -7278.1101 267.60046 267.60046 175175.55 175175.55 -80.745196 -80.745196 7000 -7136.2627 -7136.2627 -7277.1221 -7277.1221 272.50211 272.50211 175521.61 175521.61 -378.29664 -378.29664 Loop time of 129.747 on 1 procs for 1000 steps with 4000 atoms Performance: 0.666 ns/day, 36.041 hours/ns, 7.707 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.31 | 128.31 | 128.31 | 0.0 | 98.89 Neigh | 0.90743 | 0.90743 | 0.90743 | 0.0 | 0.70 Comm | 0.21016 | 0.21016 | 0.21016 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30021 | 0.30021 | 0.30021 | 0.0 | 0.23 Other | | 0.02322 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55202e+06 ave 2.55202e+06 max 2.55202e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552018 Ave neighs/atom = 638.005 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 273.124305760637, Press = 2.66534296496294 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7136.2627 -7136.2627 -7277.1221 -7277.1221 272.50211 272.50211 175521.61 175521.61 -378.29664 -378.29664 8000 -7138.8403 -7138.8403 -7280.0253 -7280.0253 273.13183 273.13183 175072.04 175072.04 3.6780103 3.6780103 Loop time of 140.403 on 1 procs for 1000 steps with 4000 atoms Performance: 0.615 ns/day, 39.001 hours/ns, 7.122 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.65 | 138.65 | 138.65 | 0.0 | 98.75 Neigh | 1.1981 | 1.1981 | 1.1981 | 0.0 | 0.85 Comm | 0.2086 | 0.2086 | 0.2086 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29979 | 0.29979 | 0.29979 | 0.0 | 0.21 Other | | 0.04356 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.56006e+06 ave 2.56006e+06 max 2.56006e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2560064 Ave neighs/atom = 640.016 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 273.461885655987, Press = 4.82914952624298 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7138.8403 -7138.8403 -7280.0253 -7280.0253 273.13183 273.13183 175072.04 175072.04 3.6780103 3.6780103 9000 -7137.93 -7137.93 -7278.3405 -7278.3405 271.63373 271.63373 174901.54 174901.54 183.35257 183.35257 Loop time of 137.4 on 1 procs for 1000 steps with 4000 atoms Performance: 0.629 ns/day, 38.167 hours/ns, 7.278 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.82 | 135.82 | 135.82 | 0.0 | 98.85 Neigh | 1.0449 | 1.0449 | 1.0449 | 0.0 | 0.76 Comm | 0.1678 | 0.1678 | 0.1678 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29889 | 0.29889 | 0.29889 | 0.0 | 0.22 Other | | 0.06326 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55496e+06 ave 2.55496e+06 max 2.55496e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2554964 Ave neighs/atom = 638.741 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 273.347111733345, Press = 1.02322895979253 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7137.93 -7137.93 -7278.3405 -7278.3405 271.63373 271.63373 174901.54 174901.54 183.35257 183.35257 10000 -7139.0405 -7139.0405 -7281.1452 -7281.1452 274.91125 274.91125 175049.99 175049.99 8.3187899 8.3187899 Loop time of 136.742 on 1 procs for 1000 steps with 4000 atoms Performance: 0.632 ns/day, 37.984 hours/ns, 7.313 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.04 | 135.04 | 135.04 | 0.0 | 98.75 Neigh | 1.2612 | 1.2612 | 1.2612 | 0.0 | 0.92 Comm | 0.19837 | 0.19837 | 0.19837 | 0.0 | 0.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22014 | 0.22014 | 0.22014 | 0.0 | 0.16 Other | | 0.02323 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.5549e+06 ave 2.5549e+06 max 2.5549e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2554898 Ave neighs/atom = 638.725 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 273.258662111807, Press = -0.386106186072265 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7139.0405 -7139.0405 -7281.1452 -7281.1452 274.91125 274.91125 175049.99 175049.99 8.3187899 8.3187899 11000 -7134.4496 -7134.4496 -7275.427 -7275.427 272.73033 272.73033 175219.61 175219.61 -57.579047 -57.579047 Loop time of 128.613 on 1 procs for 1000 steps with 4000 atoms Performance: 0.672 ns/day, 35.726 hours/ns, 7.775 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.75 | 126.75 | 126.75 | 0.0 | 98.55 Neigh | 1.0921 | 1.0921 | 1.0921 | 0.0 | 0.85 Comm | 0.24813 | 0.24813 | 0.24813 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46201 | 0.46201 | 0.46201 | 0.0 | 0.36 Other | | 0.06332 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55406e+06 ave 2.55406e+06 max 2.55406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2554056 Ave neighs/atom = 638.514 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 273.301969782801, Press = 0.527067873152675 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7134.4496 -7134.4496 -7275.427 -7275.427 272.73033 272.73033 175219.61 175219.61 -57.579047 -57.579047 12000 -7138.1402 -7138.1402 -7279.8711 -7279.8711 274.18794 274.18794 175070.29 175070.29 16.293662 16.293662 Loop time of 110.007 on 1 procs for 1000 steps with 4000 atoms Performance: 0.785 ns/day, 30.558 hours/ns, 9.090 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.59 | 108.59 | 108.59 | 0.0 | 98.71 Neigh | 0.94208 | 0.94208 | 0.94208 | 0.0 | 0.86 Comm | 0.18821 | 0.18821 | 0.18821 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26015 | 0.26015 | 0.26015 | 0.0 | 0.24 Other | | 0.02349 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55844e+06 ave 2.55844e+06 max 2.55844e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2558440 Ave neighs/atom = 639.61 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 273.350936837451, Press = 1.4396939691226 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7138.1402 -7138.1402 -7279.8711 -7279.8711 274.18794 274.18794 175070.29 175070.29 16.293662 16.293662 13000 -7141.0176 -7141.0176 -7281.3745 -7281.3745 271.53008 271.53008 174727.19 174727.19 297.34625 297.34625 Loop time of 121.396 on 1 procs for 1000 steps with 4000 atoms Performance: 0.712 ns/day, 33.721 hours/ns, 8.238 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.02 | 120.02 | 120.02 | 0.0 | 98.87 Neigh | 0.78713 | 0.78713 | 0.78713 | 0.0 | 0.65 Comm | 0.21832 | 0.21832 | 0.21832 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30093 | 0.30093 | 0.30093 | 0.0 | 0.25 Other | | 0.06585 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55205e+06 ave 2.55205e+06 max 2.55205e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552054 Ave neighs/atom = 638.014 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 273.251171138527, Press = 0.836982906747207 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7141.0176 -7141.0176 -7281.3745 -7281.3745 271.53008 271.53008 174727.19 174727.19 297.34625 297.34625 14000 -7142.83 -7142.83 -7283.8423 -7283.8423 272.79776 272.79776 174834.4 174834.4 172.42051 172.42051 Loop time of 129.71 on 1 procs for 1000 steps with 4000 atoms Performance: 0.666 ns/day, 36.031 hours/ns, 7.710 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.9 | 127.9 | 127.9 | 0.0 | 98.61 Neigh | 1.1918 | 1.1918 | 1.1918 | 0.0 | 0.92 Comm | 0.25807 | 0.25807 | 0.25807 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33297 | 0.33297 | 0.33297 | 0.0 | 0.26 Other | | 0.02327 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55139e+06 ave 2.55139e+06 max 2.55139e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2551392 Ave neighs/atom = 637.848 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 273.149060087276, Press = -1.04979933721775 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7142.83 -7142.83 -7283.8423 -7283.8423 272.79776 272.79776 174834.4 174834.4 172.42051 172.42051 15000 -7139.336 -7139.336 -7281.0396 -7281.0396 274.13532 274.13532 175325.12 175325.12 -245.53872 -245.53872 Loop time of 123.588 on 1 procs for 1000 steps with 4000 atoms Performance: 0.699 ns/day, 34.330 hours/ns, 8.091 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.89 | 121.89 | 121.89 | 0.0 | 98.63 Neigh | 0.99748 | 0.99748 | 0.99748 | 0.0 | 0.81 Comm | 0.25207 | 0.25207 | 0.25207 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32109 | 0.32109 | 0.32109 | 0.0 | 0.26 Other | | 0.1239 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55167e+06 ave 2.55167e+06 max 2.55167e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2551670 Ave neighs/atom = 637.918 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 273.186323418799, Press = -0.555876340777977 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7139.336 -7139.336 -7281.0396 -7281.0396 274.13532 274.13532 175325.12 175325.12 -245.53872 -245.53872 16000 -7140.6459 -7140.6459 -7281.0866 -7281.0866 271.69192 271.69192 175159.78 175159.78 -102.71356 -102.71356 Loop time of 137.661 on 1 procs for 1000 steps with 4000 atoms Performance: 0.628 ns/day, 38.239 hours/ns, 7.264 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.23 | 136.23 | 136.23 | 0.0 | 98.96 Neigh | 0.76833 | 0.76833 | 0.76833 | 0.0 | 0.56 Comm | 0.2149 | 0.2149 | 0.2149 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38797 | 0.38797 | 0.38797 | 0.0 | 0.28 Other | | 0.06368 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55402e+06 ave 2.55402e+06 max 2.55402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2554016 Ave neighs/atom = 638.504 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 273.137833209761, Press = 0.584710220051386 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7140.6459 -7140.6459 -7281.0866 -7281.0866 271.69192 271.69192 175159.78 175159.78 -102.71356 -102.71356 17000 -7137.426 -7137.426 -7278.9575 -7278.9575 273.80223 273.80223 175073.38 175073.38 13.605626 13.605626 Loop time of 149.716 on 1 procs for 1000 steps with 4000 atoms Performance: 0.577 ns/day, 41.588 hours/ns, 6.679 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.84 | 147.84 | 147.84 | 0.0 | 98.74 Neigh | 1.1831 | 1.1831 | 1.1831 | 0.0 | 0.79 Comm | 0.23177 | 0.23177 | 0.23177 | 0.0 | 0.15 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.44105 | 0.44105 | 0.44105 | 0.0 | 0.29 Other | | 0.02352 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.5565e+06 ave 2.5565e+06 max 2.5565e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2556500 Ave neighs/atom = 639.125 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 273.07584511354, Press = 0.438260117874823 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7137.426 -7137.426 -7278.9575 -7278.9575 273.80223 273.80223 175073.38 175073.38 13.605626 13.605626 18000 -7138.7244 -7138.7244 -7278.743 -7278.743 270.87545 270.87545 175027.7 175027.7 48.607712 48.607712 Loop time of 151.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.571 ns/day, 42.067 hours/ns, 6.603 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.35 | 149.35 | 149.35 | 0.0 | 98.62 Neigh | 1.2845 | 1.2845 | 1.2845 | 0.0 | 0.85 Comm | 0.16887 | 0.16887 | 0.16887 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.57255 | 0.57255 | 0.57255 | 0.0 | 0.38 Other | | 0.06359 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55596e+06 ave 2.55596e+06 max 2.55596e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2555964 Ave neighs/atom = 638.991 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 273.18753294357, Press = 0.313593302939113 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7138.7244 -7138.7244 -7278.743 -7278.743 270.87545 270.87545 175027.7 175027.7 48.607712 48.607712 19000 -7136.5239 -7136.5239 -7282.0825 -7282.0825 281.59302 281.59302 175018.8 175018.8 42.457828 42.457828 Loop time of 147.772 on 1 procs for 1000 steps with 4000 atoms Performance: 0.585 ns/day, 41.048 hours/ns, 6.767 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.84 | 145.84 | 145.84 | 0.0 | 98.69 Neigh | 1.1426 | 1.1426 | 1.1426 | 0.0 | 0.77 Comm | 0.26843 | 0.26843 | 0.26843 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46098 | 0.46098 | 0.4609| 0.50183 | 0.0 | 0.35 Other | | 0.06041 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55216e+06 ave 2.55216e+06 max 2.55216e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552164 Ave neighs/atom = 638.041 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.913914390641, Press = -0.829532837284825 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7097.3337 -7097.3337 -7257.9414 -7257.9414 310.70646 310.70646 175296.41 175296.41 237.99851 237.99851 20000 -7093.0469 -7093.0469 -7256.3637 -7256.3637 315.94743 315.94743 175811.3 175811.3 -185.58106 -185.58106 Loop time of 132.623 on 1 procs for 1000 steps with 4000 atoms Performance: 0.651 ns/day, 36.840 hours/ns, 7.540 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.56 | 130.56 | 130.56 | 0.0 | 98.44 Neigh | 1.398 | 1.398 | 1.398 | 0.0 | 1.05 Comm | 0.17965 | 0.17965 | 0.17965 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40627 | 0.40627 | 0.40627 | 0.0 | 0.31 Other | | 0.08403 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.54817e+06 ave 2.54817e+06 max 2.54817e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2548168 Ave neighs/atom = 637.042 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.929941845077, Press = -0.384613658329369 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7093.0469 -7093.0469 -7256.3637 -7256.3637 315.94743 315.94743 175811.3 175811.3 -185.58106 -185.58106 21000 -7098.6503 -7098.6503 -7258.8646 -7258.8646 309.94545 309.94545 175348.45 175348.45 180.4146 180.4146 Loop time of 119.292 on 1 procs for 1000 steps with 4000 atoms Performance: 0.724 ns/day, 33.137 hours/ns, 8.383 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.6 | 117.6 | 117.6 | 0.0 | 98.58 Neigh | 1.2589 | 1.2589 | 1.2589 | 0.0 | 1.06 Comm | 0.12942 | 0.12942 | 0.12942 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24117 | 0.24117 | 0.24117 | 0.0 | 0.20 Other | | 0.0639 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55324e+06 ave 2.55324e+06 max 2.55324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2553240 Ave neighs/atom = 638.31 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.86149981317, Press = -0.318692522009302 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7098.6503 -7098.6503 -7258.8646 -7258.8646 309.94545 309.94545 175348.45 175348.45 180.4146 180.4146 22000 -7092.3311 -7092.3311 -7255.7655 -7255.7655 316.17497 316.17497 175902.8 175902.8 -264.5176 -264.5176 Loop time of 105.437 on 1 procs for 1000 steps with 4000 atoms Performance: 0.819 ns/day, 29.288 hours/ns, 9.484 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.59 | 103.59 | 103.59 | 0.0 | 98.25 Neigh | 1.3071 | 1.3071 | 1.3071 | 0.0 | 1.24 Comm | 0.13078 | 0.13078 | 0.13078 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36308 | 0.36308 | 0.36308 | 0.0 | 0.34 Other | | 0.04395 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.54717e+06 ave 2.54717e+06 max 2.54717e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2547172 Ave neighs/atom = 636.793 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.948756327149, Press = -0.516542345278877 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7092.3311 -7092.3311 -7255.7655 -7255.7655 316.17497 316.17497 175902.8 175902.8 -264.5176 -264.5176 23000 -7097.1287 -7097.1287 -7259.0692 -7259.0692 313.28493 313.28493 175103.44 175103.44 411.98925 411.98925 Loop time of 127.723 on 1 procs for 1000 steps with 4000 atoms Performance: 0.676 ns/day, 35.479 hours/ns, 7.829 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.88 | 125.88 | 125.88 | 0.0 | 98.56 Neigh | 1.3097 | 1.3097 | 1.3097 | 0.0 | 1.03 Comm | 0.16727 | 0.16727 | 0.16727 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28194 | 0.28194 | 0.28194 | 0.0 | 0.22 Other | | 0.08377 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55217e+06 ave 2.55217e+06 max 2.55217e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2552166 Ave neighs/atom = 638.042 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.923382840753, Press = 0.18750977161694 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7097.1287 -7097.1287 -7259.0692 -7259.0692 313.28493 313.28493 175103.44 175103.44 411.98925 411.98925 24000 -7097.0572 -7097.0572 -7257.0145 -7257.0145 309.44816 309.44816 175848.74 175848.74 -252.92551 -252.92551 Loop time of 131.719 on 1 procs for 1000 steps with 4000 atoms Performance: 0.656 ns/day, 36.589 hours/ns, 7.592 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.75 | 129.75 | 129.75 | 0.0 | 98.51 Neigh | 1.2551 | 1.2551 | 1.2551 | 0.0 | 0.95 Comm | 0.15001 | 0.15001 | 0.15001 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51563 | 0.51563 | 0.51563 | 0.0 | 0.39 Other | | 0.04372 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.54564e+06 ave 2.54564e+06 max 2.54564e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2545636 Ave neighs/atom = 636.409 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.928542617454, Press = -0.867867283623089 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7097.0572 -7097.0572 -7257.0145 -7257.0145 309.44816 309.44816 175848.74 175848.74 -252.92551 -252.92551 25000 -7096.9928 -7096.9928 -7258.8646 -7258.8646 313.15198 313.15198 175397.25 175397.25 147.15266 147.15266 Loop time of 127.832 on 1 procs for 1000 steps with 4000 atoms Performance: 0.676 ns/day, 35.509 hours/ns, 7.823 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.8 | 125.8 | 125.8 | 0.0 | 98.41 Neigh | 1.5351 | 1.5351 | 1.5351 | 0.0 | 1.20 Comm | 0.15128 | 0.15128 | 0.15128 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26238 | 0.26238 | 0.26238 | 0.0 | 0.21 Other | | 0.08367 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55404e+06 ave 2.55404e+06 max 2.55404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2554036 Ave neighs/atom = 638.509 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.907725579874, Press = 0.108515054462165 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7096.9928 -7096.9928 -7258.8646 -7258.8646 313.15198 313.15198 175397.25 175397.25 147.15266 147.15266 26000 -7095.5602 -7095.5602 -7256.4541 -7256.4541 311.26001 311.26001 175673.63 175673.63 -70.853067 -70.853067 Loop time of 111.164 on 1 procs for 1000 steps with 4000 atoms Performance: 0.777 ns/day, 30.879 hours/ns, 8.996 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.62 | 109.62 | 109.62 | 0.0 | 98.61 Neigh | 1.0224 | 1.0224 | 1.0224 | 0.0 | 0.92 Comm | 0.15071 | 0.15071 | 0.15071 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3228 | 0.3228 | 0.3228 | 0.0 | 0.29 Other | | 0.04399 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.54752e+06 ave 2.54752e+06 max 2.54752e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2547516 Ave neighs/atom = 636.879 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 312.911635362501, Press = -0.705287943169501 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7095.5602 -7095.5602 -7256.4541 -7256.4541 311.26001 311.26001 175673.63 175673.63 -70.853067 -70.853067 27000 -7096.4143 -7096.4143 -7258.7145 -7258.7145 313.9807 313.9807 175566.79 175566.79 2.6642797 2.6642797 Loop time of 99.7901 on 1 procs for 1000 steps with 4000 atoms Performance: 0.866 ns/day, 27.719 hours/ns, 10.021 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.125 | 98.125 | 98.125 | 0.0 | 98.33 Neigh | 1.1266 | 1.1266 | 1.1266 | 0.0 | 1.13 Comm | 0.17135 | 0.17135 | 0.17135 | 0.0 | 0.17 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.34331 | 0.34331 | 0.34331 | 0.0 | 0.34 Other | | 0.02415 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55123e+06 ave 2.55123e+06 max 2.55123e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2551232 Ave neighs/atom = 637.808 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 312.945076580422, Press = 0.00688736409443569 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7096.4143 -7096.4143 -7258.7145 -7258.7145 313.9807 313.9807 175566.79 175566.79 2.6642797 2.6642797 28000 -7092.5033 -7092.5033 -7256.8188 -7256.8188 317.87949 317.87949 175591.11 175591.11 18.573648 18.573648 Loop time of 79.1828 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 21.995 hours/ns, 12.629 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.103 | 78.103 | 78.103 | 0.0 | 98.64 Neigh | 0.76525 | 0.76525 | 0.76525 | 0.0 | 0.97 Comm | 0.089311 | 0.089311 | 0.089311 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20094 | 0.20094 | 0.20094 | 0.0 | 0.25 Other | | 0.02431 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.54919e+06 ave 2.54919e+06 max 2.54919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2549186 Ave neighs/atom = 637.297 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 312.947070973347, Press = -0.39052115982459 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7092.5033 -7092.5033 -7256.8188 -7256.8188 317.87949 317.87949 175591.11 175591.11 18.573648 18.573648 29000 -7095.1154 -7095.1154 -7260.5477 -7260.5477 320.03999 320.03999 175611.42 175611.42 -44.114927 -44.114927 Loop time of 88.4622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.977 ns/day, 24.573 hours/ns, 11.304 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.05 | 87.05 | 87.05 | 0.0 | 98.40 Neigh | 0.9206 | 0.9206 | 0.9206 | 0.0 | 1.04 Comm | 0.15126 | 0.15126 | 0.15126 | 0.0 | 0.17 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.29611 | 0.29611 | 0.29611 | 0.0 | 0.33 Other | | 0.04393 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 2.55038e+06 ave 2.55038e+06 max 2.55038e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2550378 Ave neighs/atom = 637.595 Neighbor list builds = 8 Dangerous builds = 0 175579.286675277 LAMMPS calculation completed