LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 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 = 0.000979185 secs 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 196.603 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.612 hours/ns, 5.086 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 | 194.76 | 194.76 | 194.76 | 0.0 | 99.07 Neigh | 0.80618 | 0.80618 | 0.80618 | 0.0 | 0.41 Comm | 0.33361 | 0.33361 | 0.33361 | 0.0 | 0.17 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.6464 | 0.6464 | 0.6464 | 0.0 | 0.33 Other | | 0.05167 | | | 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: 2.55338e+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) = 16.56 | 16.56 | 16.56 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 217.725 on 1 procs for 1000 steps with 4000 atoms Performance: 0.397 ns/day, 60.479 hours/ns, 4.593 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.36 | 215.36 | 215.36 | 0.0 | 98.91 Neigh | 1.559 | 1.559 | 1.559 | 0.0 | 0.72 Comm | 0.28052 | 0.28052 | 0.28052 | 0.0 | 0.13 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.46725 | 0.46725 | 0.46725 | 0.0 | 0.21 Other | | 0.05693 | | | 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: 2.55532e+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) = 16.56 | 16.56 | 16.56 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 205.624 on 1 procs for 1000 steps with 4000 atoms Performance: 0.420 ns/day, 57.118 hours/ns, 4.863 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 | 203.78 | 203.78 | 203.78 | 0.0 | 99.10 Neigh | 1.0382 | 1.0382 | 1.0382 | 0.0 | 0.50 Comm | 0.31694 | 0.31694 | 0.31694 | 0.0 | 0.15 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.44163 | 0.44163 | 0.44163 | 0.0 | 0.21 Other | | 0.04426 | | | 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: 2.55826e+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) = 16.56 | 16.56 | 16.56 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 193.43 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.731 hours/ns, 5.170 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.07 | 191.07 | 191.07 | 0.0 | 98.78 Neigh | 1.555 | 1.555 | 1.555 | 0.0 | 0.80 Comm | 0.28116 | 0.28116 | 0.28116 | 0.0 | 0.15 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.49704 | 0.49704 | 0.49704 | 0.0 | 0.26 Other | | 0.03057 | | | 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) = 16.56 | 16.56 | 16.56 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 176.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.489 ns/day, 49.108 hours/ns, 5.656 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.12 | 174.12 | 174.12 | 0.0 | 98.49 Neigh | 1.8242 | 1.8242 | 1.8242 | 0.0 | 1.03 Comm | 0.26764 | 0.26764 | 0.26764 | 0.0 | 0.15 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.52025 | 0.52025 | 0.52025 | 0.0 | 0.29 Other | | 0.05368 | | | 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: 2.55567e+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) = 16.56 | 16.56 | 16.56 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 204.24 on 1 procs for 1000 steps with 4000 atoms Performance: 0.423 ns/day, 56.733 hours/ns, 4.896 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 | 201.4 | 201.4 | 201.4 | 0.0 | 98.61 Neigh | 1.995 | 1.995 | 1.995 | 0.0 | 0.98 Comm | 0.25463 | 0.25463 | 0.25463 | 0.0 | 0.12 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.49479 | 0.49479 | 0.49479 | 0.0 | 0.24 Other | | 0.09522 | | | 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: 2.55516e+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) = 16.56 | 16.56 | 16.56 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 185.052 on 1 procs for 1000 steps with 4000 atoms Performance: 0.467 ns/day, 51.403 hours/ns, 5.404 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.71 | 182.71 | 182.71 | 0.0 | 98.74 Neigh | 1.4934 | 1.4934 | 1.4934 | 0.0 | 0.81 Comm | 0.32506 | 0.32506 | 0.32506 | 0.0 | 0.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.43443 | 0.43443 | 0.43443 | 0.0 | 0.23 Other | | 0.08533 | | | 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: 2.55202e+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) = 16.56 | 16.56 | 16.56 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 180.576 on 1 procs for 1000 steps with 4000 atoms Performance: 0.478 ns/day, 50.160 hours/ns, 5.538 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 177.85 | 177.85 | 177.85 | 0.0 | 98.49 Neigh | 1.8042 | 1.8042 | 1.8042 | 0.0 | 1.00 Comm | 0.27517 | 0.27517 | 0.27517 | 0.0 | 0.15 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.55539 | 0.55539 | 0.55539 | 0.0 | 0.31 Other | | 0.08722 | | | 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: 2.56006e+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) = 16.56 | 16.56 | 16.56 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 193.857 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.849 hours/ns, 5.158 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.26 | 191.26 | 191.26 | 0.0 | 98.66 Neigh | 1.6509 | 1.6509 | 1.6509 | 0.0 | 0.85 Comm | 0.31381 | 0.31381 | 0.31381 | 0.0 | 0.16 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.56098 | 0.56098 | 0.56098 | 0.0 | 0.29 Other | | 0.07332 | | | 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: 2.55496e+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) = 16.56 | 16.56 | 16.56 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 173.798 on 1 procs for 1000 steps with 4000 atoms Performance: 0.497 ns/day, 48.277 hours/ns, 5.754 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 | 171.6 | 171.6 | 171.6 | 0.0 | 98.74 Neigh | 1.2559 | 1.2559 | 1.2559 | 0.0 | 0.72 Comm | 0.25841 | 0.25841 | 0.25841 | 0.0 | 0.15 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.59487 | 0.59487 | 0.59487 | 0.0 | 0.34 Other | | 0.08807 | | | 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: 2.5549e+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) = 16.56 | 16.56 | 16.56 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 175.404 on 1 procs for 1000 steps with 4000 atoms Performance: 0.493 ns/day, 48.723 hours/ns, 5.701 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 | 173.1 | 173.1 | 173.1 | 0.0 | 98.69 Neigh | 1.405 | 1.405 | 1.405 | 0.0 | 0.80 Comm | 0.24454 | 0.24454 | 0.24454 | 0.0 | 0.14 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.51955 | 0.51955 | 0.51955 | 0.0 | 0.30 Other | | 0.1323 | | | 0.08 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) = 16.56 | 16.56 | 16.56 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 174.167 on 1 procs for 1000 steps with 4000 atoms Performance: 0.496 ns/day, 48.380 hours/ns, 5.742 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 | 172.12 | 172.12 | 172.12 | 0.0 | 98.82 Neigh | 1.2714 | 1.2714 | 1.2714 | 0.0 | 0.73 Comm | 0.20378 | 0.20378 | 0.20378 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48645 | 0.48645 | 0.48645 | 0.0 | 0.28 Other | | 0.08565 | | | 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: 2.55844e+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) = 16.56 | 16.56 | 16.56 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 172.12 on 1 procs for 1000 steps with 4000 atoms Performance: 0.502 ns/day, 47.811 hours/ns, 5.810 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.08 | 170.08 | 170.08 | 0.0 | 98.82 Neigh | 1.3839 | 1.3839 | 1.3839 | 0.0 | 0.80 Comm | 0.18256 | 0.18256 | 0.18256 | 0.0 | 0.11 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.39792 | 0.39792 | 0.39792 | 0.0 | 0.23 Other | | 0.07142 | | | 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: 2.55205e+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) = 16.56 | 16.56 | 16.56 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 148.335 on 1 procs for 1000 steps with 4000 atoms Performance: 0.582 ns/day, 41.204 hours/ns, 6.742 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.26 | 146.26 | 146.26 | 0.0 | 98.60 Neigh | 1.3748 | 1.3748 | 1.3748 | 0.0 | 0.93 Comm | 0.20373 | 0.20373 | 0.20373 | 0.0 | 0.14 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.44078 | 0.44078 | 0.44078 | 0.0 | 0.30 Other | | 0.05757 | | | 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: 2.55139e+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) = 16.56 | 16.56 | 16.56 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 167.116 on 1 procs for 1000 steps with 4000 atoms Performance: 0.517 ns/day, 46.421 hours/ns, 5.984 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.02 | 165.02 | 165.02 | 0.0 | 98.75 Neigh | 1.3913 | 1.3913 | 1.3913 | 0.0 | 0.83 Comm | 0.29468 | 0.29468 | 0.29468 | 0.0 | 0.18 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.36016 | 0.36016 | 0.36016 | 0.0 | 0.22 Other | | 0.04761 | | | 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: 2.55167e+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) = 16.56 | 16.56 | 16.56 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 154.626 on 1 procs for 1000 steps with 4000 atoms Performance: 0.559 ns/day, 42.952 hours/ns, 6.467 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.01 | 153.01 | 153.01 | 0.0 | 98.95 Neigh | 0.95196 | 0.95196 | 0.95196 | 0.0 | 0.62 Comm | 0.23728 | 0.23728 | 0.23728 | 0.0 | 0.15 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.372 | 0.372 | 0.372 | 0.0 | 0.24 Other | | 0.05926 | | | 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: 2.55402e+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) = 16.56 | 16.56 | 16.56 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 154.686 on 1 procs for 1000 steps with 4000 atoms Performance: 0.559 ns/day, 42.968 hours/ns, 6.465 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.82 | 152.82 | 152.82 | 0.0 | 98.79 Neigh | 1.1847 | 1.1847 | 1.1847 | 0.0 | 0.77 Comm | 0.2663 | 0.2663 | 0.2663 | 0.0 | 0.17 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.37244 | 0.37244 | 0.37244 | 0.0 | 0.24 Other | | 0.04546 | | | 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: 2.5565e+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) = 16.56 | 16.56 | 16.56 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 163.144 on 1 procs for 1000 steps with 4000 atoms Performance: 0.530 ns/day, 45.318 hours/ns, 6.130 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 | 160.88 | 160.88 | 160.88 | 0.0 | 98.61 Neigh | 1.5657 | 1.5657 | 1.5657 | 0.0 | 0.96 Comm | 0.23363 | 0.23363 | 0.23363 | 0.0 | 0.14 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.41304 | 0.41304 | 0.41304 | 0.0 | 0.25 Other | | 0.0521 | | | 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: 2.55596e+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) = 16.56 | 16.56 | 16.56 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 149.007 on 1 procs for 1000 steps with 4000 atoms Performance: 0.580 ns/day, 41.391 hours/ns, 6.711 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 | 147.22 | 147.22 | 147.22 | 0.0 | 98.80 Neigh | 1.0186 | 1.0186 | 1.0186 | 0.0 | 0.68 Comm | 0.22594 | 0.22594 | 0.22594 | 0.0 | 0.15 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.4895 | 0.4895 | 0.4895 | 0.0 | 0.33 Other | | 0.05649 | | | 0.04 Nlocal: 4000 ave 4000 max 400000 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: 2.54633e+06 ave 2.54633e+06 max 2.54633e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2546328 Ave neighs/atom = 636.582 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.13487949445, Press = -0.475018114011535 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7074.8218 -7074.8218 -7246.7569 -7246.7569 332.62015 332.62015 175744.8 175744.8 72.048152 72.048152 20000 -7073.1145 -7073.1145 -7245.7024 -7245.7024 333.88303 333.88303 175735.19 175735.19 98.117915 98.117915 Loop time of 135.232 on 1 procs for 1000 steps with 4000 atoms Performance: 0.639 ns/day, 37.564 hours/ns, 7.395 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.08 | 133.08 | 133.08 | 0.0 | 98.41 Neigh | 1.6082 | 1.6082 | 1.6082 | 0.0 | 1.19 Comm | 0.19757 | 0.19757 | 0.19757 | 0.0 | 0.15 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.31655 | 0.31655 | 0.31655 | 0.0 | 0.23 Other | | 0.03321 | | | 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: 2.54922e+06 ave 2.54922e+06 max 2.54922e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2549222 Ave neighs/atom = 637.306 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.140915671625, Press = 1.74226574351016 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7073.1145 -7073.1145 -7245.7024 -7245.7024 333.88303 333.88303 175735.19 175735.19 98.117915 98.117915 21000 -7068.2283 -7068.2283 -7243.0723 -7243.0723 338.24752 338.24752 176362.22 176362.22 -416.91029 -416.91029 Loop time of 140.212 on 1 procs for 1000 steps with 4000 atoms Performance: 0.616 ns/day, 38.948 hours/ns, 7.132 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.11 | 138.11 | 138.11 | 0.0 | 98.50 Neigh | 1.506 | 1.506 | 1.506 | 0.0 | 1.07 Comm | 0.26452 | 0.26452 | 0.26452 | 0.0 | 0.19 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.30151 | 0.30151 | 0.30151 | 0.0 | 0.22 Other | | 0.03155 | | | 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: 2.53861e+06 ave 2.53861e+06 max 2.53861e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2538610 Ave neighs/atom = 634.653 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.16394195145, Press = -0.780944787201098 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7068.2283 -7068.2283 -7243.0723 -7243.0723 338.24752 338.24752 176362.22 176362.22 -416.91029 -416.91029 22000 -7076.001 -7076.001 -7246.0152 -7246.0152 328.9039 328.9039 175596.35 175596.35 211.28235 211.28235 Loop time of 116.466 on 1 procs for 1000 steps with 4000 atoms Performance: 0.742 ns/day, 32.352 hours/ns, 8.586 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.08 | 114.08 | 114.08 | 0.0 | 97.95 Neigh | 1.8032 | 1.8032 | 1.8032 | 0.0 | 1.55 Comm | 0.2071 | 0.2071 | 0.2071 | 0.0 | 0.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.32735 | 0.32735 | 0.32735 | 0.0 | 0.28 Other | | 0.0441 | | | 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: 2.54987e+06 ave 2.54987e+06 max 2.54987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2549866 Ave neighs/atom = 637.466 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.213081341693, Press = 0.596399357926058 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7076.001 -7076.001 -7246.0152 -7246.0152 328.9039 328.9039 175596.35 175596.35 211.28235 211.28235 23000 -7071.6268 -7071.6268 -7246.7238 -7246.7238 338.73701 338.73701 176087.92 176087.92 -231.87279 -231.87279 Loop time of 118.066 on 1 procs for 1000 steps with 4000 atoms Performance: 0.732 ns/day, 32.796 hours/ns, 8.470 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.29 | 116.29 | 116.29 | 0.0 | 98.50 Neigh | 1.264 | 1.264 | 1.264 | 0.0 | 1.07 Comm | 0.159 | 0.159 | 0.159 | 0.0 | 0.13 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.32092 | 0.32092 | 0.32092 | 0.0 | 0.27 Other | | 0.03053 | | | 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: 2.54513e+06 ave 2.54513e+06 max 2.54513e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2545132 Ave neighs/atom = 636.283 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.077701686229, Press = 0.357229586542578 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7071.6268 -7071.6268 -7246.7238 -7246.7238 338.73701 338.73701 176087.92 176087.92 -231.87279 -231.87279 24000 -7076.8707 -7076.8707 -7248.0821 -7248.0821 331.22005 331.22005 175626.22 175626.22 160.84343 160.84343 Loop time of 108.347 on 1 procs for 1000 steps with 4000 atoms Performance: 0.797 ns/day, 30.096 hours/ns, 9.230 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.72 | 106.72 | 106.72 | 0.0 | 98.47 Neigh | 1.2853 | 1.2853 | 1.2853 | 0.0 | 1.11 Comm | 0.13082 | 0.13082 | 0.13082 | 0.0 | 0.11 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.3327 | 0.3327 | 0.3327 | 0.0 | 0.29 Other | | 0.03003 | | | 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) = 16.56 | 16.56 | 16.56 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 102.523 on 1 procs for 1000 steps with 4000 atoms Performance: 0.843 ns/day, 28.479 hours/ns, 9.754 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.03 | 101.03 | 101.03 | 0.0 | 98.54 Neigh | 1.0496 | 1.0496 | 1.0496 | 0.0 | 1.02 Comm | 0.13719 | 0.13719 | 0.13719 | 0.0 | 0.13 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.25138 | 0.25138 | 0.25138 | 0.0 | 0.25 Other | | 0.05573 | | | 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: 2.55404e+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) = 16.56 | 16.56 | 16.56 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 104.52 on 1 procs for 1000 steps with 4000 atoms Performance: 0.827 ns/day, 29.033 hours/ns, 9.568 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.02 | 103.02 | 103.02 | 0.0 | 98.57 Neigh | 1.026 | 1.026 | 1.026 | 0.0 | 0.98 Comm | 0.14867 | 0.14867 | 0.14867 | 0.0 | 0.14 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.29324 | 0.29324 | 0.29324 | 0.0 | 0.28 Other | | 0.03055 | | | 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: 2.54752e+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) = 16.56 | 16.56 | 16.56 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 96.5798 on 1 procs for 1000 steps with 4000 atoms Performance: 0.895 ns/day, 26.828 hours/ns, 10.354 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.137 | 95.137 | 95.137 | 0.0 | 98.51 Neigh | 1.0038 | 1.0038 | 1.0038 | 0.0 | 1.04 Comm | 0.1337 | 0.1337 | 0.1337 | 0.0 | 0.14 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.24922 | 0.24922 | 0.24922 | 0.0 | 0.26 Other | | 0.05598 | | | 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: 2.55123e+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) = 16.56 | 16.56 | 16.56 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 106.896 on 1 procs for 1000 steps with 4000 atoms Performance: 0.808 ns/day, 29.693 hours/ns, 9.355 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.42 | 105.42 | 105.42 | 0.0 | 98.62 Neigh | 0.91429 | 0.91429 | 0.91429 | 0.0 | 0.86 Comm | 0.19861 | 0.19861 | 0.19861 | 0.0 | 0.19 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.32384 | 0.32384 | 0.32384 | 0.0 | 0.30 Other | | 0.04286 | | | 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: 2.54919e+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) = 16.56 | 16.56 | 16.56 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 103.874 on 1 procs for 1000 steps with 4000 atoms Performance: 0.832 ns/day, 28.854 hours/ns, 9.627 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.3 | 102.3 | 102.3 | 0.0 | 98.48 Neigh | 1.0895 | 1.0895 | 1.0895 | 0.0 | 1.05 Comm | 0.15897 | 0.15897 | 0.15897 | 0.0 | 0.15 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.28637 | 0.28637 | 0.28637 | 0.0 | 0.28 Other | | 0.0429 | | | 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: 2.55038e+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