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 = 4.29956 4.29956 4.29956 Created orthogonal box = (0 0 0) to (42.9956 42.9956 42.9956) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000481844 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 79482.6392486835 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 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) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 39.908736 39.908736 -111.62382 -111.62382 293.15 293.15 79482.639 79482.639 2036.3518 2036.3518 1000 133.09394 133.09394 -19.541375 -19.541375 295.28337 295.28337 116678.39 116678.39 4026.4446 4026.4446 Loop time of 33.3435 on 1 procs for 1000 steps with 4000 atoms Performance: 2.591 ns/day, 9.262 hours/ns, 29.991 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.824 | 31.824 | 31.824 | 0.0 | 95.44 Neigh | 0.96412 | 0.96412 | 0.96412 | 0.0 | 2.89 Comm | 0.15593 | 0.15593 | 0.15593 | 0.0 | 0.47 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.37987 | 0.37987 | 0.37987 | 0.0 | 1.14 Other | | 0.01956 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7419 ave 7419 max 7419 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: 606478 ave 606478 max 606478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606478 Ave neighs/atom = 151.619 Neighbor list builds = 18 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) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 133.09394 133.09394 -19.541375 -19.541375 295.28337 295.28337 116678.39 116678.39 4026.4446 4026.4446 2000 133.63461 133.63461 -18.469178 -18.469178 294.25509 294.25509 158511.32 158511.32 2076.8652 2076.8652 Loop time of 23.9685 on 1 procs for 1000 steps with 4000 atoms Performance: 3.605 ns/day, 6.658 hours/ns, 41.721 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.547 | 22.547 | 22.547 | 0.0 | 94.07 Neigh | 0.81529 | 0.81529 | 0.81529 | 0.0 | 3.40 Comm | 0.14078 | 0.14078 | 0.14078 | 0.0 | 0.59 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.4066 | 0.4066 | 0.4066 | 0.0 | 1.70 Other | | 0.05882 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6427 ave 6427 max 6427 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: 440178 ave 440178 max 440178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440178 Ave neighs/atom = 110.044 Neighbor list builds = 21 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) = 7.009 | 7.009 | 7.009 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 133.63461 133.63461 -18.469178 -18.469178 294.25509 294.25509 158511.32 158511.32 2076.8652 2076.8652 3000 133.32304 133.32304 -15.708264 -15.708264 288.31117 288.31117 203541.67 203541.67 1311.5668 1311.5668 Loop time of 18.7695 on 1 procs for 1000 steps with 4000 atoms Performance: 4.603 ns/day, 5.214 hours/ns, 53.278 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 | 17.55 | 17.55 | 17.55 | 0.0 | 93.50 Neigh | 0.68739 | 0.68739 | 0.68739 | 0.0 | 3.66 Comm | 0.084724 | 0.084724 | 0.084724 | 0.0 | 0.45 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.4057 | 0.4057 | 0.4057 | 0.0 | 2.16 Other | | 0.04181 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5792 ave 5792 max 5792 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: 342290 ave 342290 max 342290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342290 Ave neighs/atom = 85.5725 Neighbor list builds = 20 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) = 7.012 | 7.012 | 7.012 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 133.32304 133.32304 -15.708264 -15.708264 288.31117 288.31117 203541.67 203541.67 1311.5668 1311.5668 4000 138.43542 138.43542 -13.382691 -13.382691 293.70244 293.70244 255075.5 255075.5 921.32081 921.32081 Loop time of 14.4738 on 1 procs for 1000 steps with 4000 atoms Performance: 5.969 ns/day, 4.020 hours/ns, 69.090 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 | 13.449 | 13.449 | 13.449 | 0.0 | 92.92 Neigh | 0.50309 | 0.50309 | 0.50309 | 0.0 | 3.48 Comm | 0.11043 | 0.11043 | 0.11043 | 0.0 | 0.76 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.27376 | 0.27376 | 0.27376 | 0.0 | 1.89 Other | | 0.1379 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5339 ave 5339 max 5339 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: 274676 ave 274676 max 274676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274676 Ave neighs/atom = 68.669 Neighbor list builds = 19 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) = 7.016 | 7.016 | 7.016 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 138.43542 138.43542 -13.382691 -13.382691 293.70244 293.70244 255075.5 255075.5 921.32081 921.32081 5000 142.31132 142.31132 -10.247844 -10.247844 295.13605 295.13605 313804.33 313804.33 702.77303 702.77303 Loop time of 12.224 on 1 procs for 1000 steps with 4000 atoms Performance: 7.068 ns/day, 3.396 hours/ns, 81.806 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 | 11.312 | 11.312 | 11.312 | 0.0 | 92.54 Neigh | 0.5126 | 0.5126 | 0.5126 | 0.0 | 4.19 Comm | 0.057352 | 0.057352 | 0.057352 | 0.0 | 0.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28423 | 0.28423 | 0.28423 | 0.0 | 2.33 Other | | 0.05746 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4880 ave 4880 max 4880 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: 223452 ave 223452 max 223452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223452 Ave neighs/atom = 55.863 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 295.928407052041, Press = 706.739091256027 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.02 | 7.02 | 7.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 142.31132 142.31132 -10.247844 -10.247844 295.13605 295.13605 313804.33 313804.33 702.77303 702.77303 6000 142.38773 142.38773 -8.3431776 -8.3431776 291.59915 291.59915 382000.17 382000.17 546.39264 546.39264 Loop time of 9.6642 on 1 procs for 1000 steps with 4000 atoms Performance: 8.940 ns/day, 2.685 hours/ns, 103.475 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.759 | 8.759 | 8.759 | 0.0 | 90.63 Neigh | 0.39725 | 0.39725 | 0.39725 | 0.0 | 4.11 Comm | 0.094457 | 0.094457 | 0.094457 | 0.0 | 0.98 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.33691 | 0.33691 | 0.33691 | 0.0 | 3.49 Other | | 0.07658 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4453 ave 4453 max 4453 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: 182408 ave 182408 max 182408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182408 Ave neighs/atom = 45.602 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 293.432121554381, Press = 613.855770207506 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.024 | 7.024 | 7.024 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 142.38773 142.38773 -8.3431776 -8.3431776 291.59915 291.59915 382000.17 382000.17 546.39264 546.39264 7000 143.98087 143.98087 -7.3597639 -7.3597639 292.77871 292.77871 462098.33 462098.33 427.26021 427.26021 Loop time of 8.59184 on 1 procs for 1000 steps with 4000 atoms Performance: 10.056 ns/day, 2.387 hours/ns, 116.389 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6001 | 7.6001 | 7.6001 | 0.0 | 88.46 Neigh | 0.43696 | 0.43696 | 0.43696 | 0.0 | 5.09 Comm | 0.09156 | 0.09156 | 0.09156 | 0.0 | 1.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42666 | 0.42666 | 0.42666 | 0.0 | 4.97 Other | | 0.03648 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4215 ave 4215 max 4215 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: 151266 ave 151266 max 151266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151266 Ave neighs/atom = 37.8165 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 272.659443953584, Press = 511.057497644628 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 133.35392 133.35392 -7.8182954 -7.8182954 273.10723 273.10723 462011.35 462011.35 393.84909 393.84909 8000 134.86184 134.86184 -6.5293227 -6.5293227 273.53079 273.53079 555437.75 555437.75 316.16455 316.16455 Loop time of 6.9838 on 1 procs for 1000 steps with 4000 atoms Performance: 12.371 ns/day, 1.940 hours/ns, 143.189 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 | 6.1593 | 6.1593 | 6.1593 | 0.0 | 88.19 Neigh | 0.2558 | 0.2558 | 0.2558 | 0.0 | 3.66 Comm | 0.079753 | 0.079753 | 0.079753 | 0.0 | 1.14 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.45323 | 0.45323 | 0.45323 | 0.0 | 6.49 Other | | 0.03567 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3864 ave 3864 max 3864 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: 125262 ave 125262 max 125262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125262 Ave neighs/atom = 31.3155 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 272.853745928131, Press = 459.751313256106 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.034 | 7.034 | 7.034 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 134.86184 134.86184 -6.5293227 -6.5293227 273.53079 273.53079 555437.75 555437.75 316.16455 316.16455 9000 135.63201 135.63201 -5.6662405 -5.6662405 273.35104 273.35104 665227.02 665227.02 256.69846 256.69846 Loop time of 6.55285 on 1 procs for 1000 steps with 4000 atoms Performance: 13.185 ns/day, 1.820 hours/ns, 152.605 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6552 | 5.6552 | 5.6552 | 0.0 | 86.30 Neigh | 0.40533 | 0.40533 | 0.40533 | 0.0 | 6.19 Comm | 0.08848 | 0.08848 | 0.08848 | 0.0 | 1.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36775 | 0.36775 | 0.36775 | 0.0 | 5.61 Other | | 0.0361 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3603 ave 3603 max 3603 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: 104688 ave 104688 max 104688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104688 Ave neighs/atom = 26.172 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 272.979210147505, Press = 417.179632674768 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.04 | 7.04 | 7.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 135.63201 135.63201 -5.6662405 -5.6662405 273.35104 273.35104 665227.02 665227.02 256.69846 256.69846 10000 137.73097 137.73097 -4.9240212 -4.9240212 275.97575 275.97575 793902.24 793902.24 207.8895 207.8895 Loop time of 5.4982 on 1 procs for 1000 steps with 4000 atoms Performance: 15.714 ns/day, 1.527 hours/ns, 181.878 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 | 4.7036 | 4.7036 | 4.7036 | 0.0 | 85.55 Neigh | 0.2642 | 0.2642 | 0.2642 | 0.0 | 4.81 Comm | 0.046368 | 0.046368 | 0.046368 | 0.0 | 0.84 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.44791 | 0.44791 | 0.44791 | 0.0 | 8.15 Other | | 0.03609 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3316 ave 3316 max 3316 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: 87886 ave 87886 max 87886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87886 Ave neighs/atom = 21.9715 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 273.011246042723, Press = 381.023086711194 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 137.73097 137.73097 -4.9240212 -4.9240212 275.97575 275.97575 793902.24 793902.24 207.8895 207.8895 11000 138.90508 138.90508 -3.8688323 -3.8688323 276.20582 276.20582 944541.38 944541.38 176.79326 176.79326 Loop time of 4.46513 on 1 procs for 1000 steps with 4000 atoms Performance: 19.350 ns/day, 1.240 hours/ns, 223.958 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8476 | 3.8476 | 3.8476 | 0.0 | 86.17 Neigh | 0.20931 | 0.20931 | 0.20931 | 0.0 | 4.69 Comm | 0.06468 | 0.06468 | 0.06468 | 0.0 | 1.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30806 | 0.30806 | 0.30806 | 0.0 | 6.90 Other | | 0.03542 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3081 ave 3081 max 3081 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: 73730 ave 73730 max 73730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73730 Ave neighs/atom = 18.4325 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 273.01622193806, Press = 349.865803850443 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.053 | 7.053 | 7.053 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 138.90508 138.90508 -3.8688323 -3.8688323 276.20582 276.20582 944541.38 944541.38 176.79326 176.79326 12000 135.25681 135.25681 -3.7794779 -3.7794779 268.97512 268.97512 1121109.9 1121109.9 140.59493 140.59493 Loop time of 4.18503 on 1 procs for 1000 steps with 4000 atoms Performance: 20.645 ns/day, 1.163 hours/ns, 238.947 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 | 3.5058 | 3.5058 | 3.5058 | 0.0 | 83.77 Neigh | 0.19829 | 0.19829 | 0.19829 | 0.0 | 4.74 Comm | 0.073467 | 0.073467 | 0.073467 | 0.0 | 1.7658 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.37742 | 0.37742 | 0.37742 | 0.0 | 9.27 Other | | 0.01506 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2902 ave 2902 max 2902 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: 61972 ave 61972 max 61972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61972 Ave neighs/atom = 15.493 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 293.168176251028, Press = 347.157057001952 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.061 | 7.061 | 7.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 149.7289 149.7289 -3.0347679 -3.0347679 295.53168 295.53168 1123931.7 1123931.7 155.71183 155.71183 13000 146.72849 146.72849 -2.92521 -2.92521 289.51524 289.51524 1332841.3 1332841.3 126.02483 126.02483 Loop time of 3.89763 on 1 procs for 1000 steps with 4000 atoms Performance: 22.167 ns/day, 1.083 hours/ns, 256.566 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0801 | 3.0801 | 3.0801 | 0.0 | 79.03 Neigh | 0.34253 | 0.34253 | 0.34253 | 0.0 | 8.79 Comm | 0.083534 | 0.083534 | 0.083534 | 0.0 | 2.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37652 | 0.37652 | 0.37652 | 0.0 | 9.66 Other | | 0.01487 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2702 ave 2702 max 2702 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: 52102 ave 52102 max 52102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52102 Ave neighs/atom = 13.0255 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 293.228753471689, Press = 321.815989123911 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.069 | 7.069 | 7.069 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 146.72849 146.72849 -2.92521 -2.92521 289.51524 289.51524 1332841.3 1332841.3 126.02483 126.02483 14000 146.9774 146.9774 -2.0355837 -2.0355837 288.27572 288.27572 1576792.7 1576792.7 107.29242 107.29242 Loop time of 3.39523 on 1 procs for 1000 steps with 4000 atoms Performance: 25.447 ns/day, 0.943 hours/ns, 294.531 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7023 | 2.7023 | 2.7023 | 0.0 | 79.59 Neigh | 0.22362 | 0.22362 | 0.22362 | 0.0 | 6.59 Comm | 0.061105 | 0.061105 | 0.061105 | 0.0 | 1.80 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.3537 | 0.3537 | 0.3537 | 0.0 | 10.42 Other | | 0.05443 | | | 1.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2460 ave 2460 max 2460 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: 44146 ave 44146 max 44146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44146 Ave neighs/atom = 11.0365 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.22044222383, Press = 299.407098480638 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.077 | 7.077 | 7.077 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 146.9774 146.9774 -2.0355837 -2.0355837 288.27572 288.27572 1576792.7 1576792.7 107.29242 107.29242 15000 148.52742 148.52742 -1.8090067 -1.8090067 290.83601 290.83601 1862714.6 1862714.6 90.642087 90.642087 Loop time of 2.69418 on 1 procs for 1000 steps with 4000 atoms Performance: 32.069 ns/day, 0.748 hours/ns, 371.171 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 | 2.1279 | 2.1279 | 2.1279 | 0.0 | 78.98 Neigh | 0.21304 | 0.21304 | 0.21304 | 0.0 | 7.91 Comm | 0.039149 | 0.039149 | 0.039149 | 0.0 | 1.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3004 | 0.3004 | 0.3004 | 0.0 | 11.15 Other | | 0.01372 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2260 ave 2260 max 2260 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: 37332 ave 37332 max 37332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37332 Ave neighs/atom = 9.333 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.190613056386, Press = 279.544034953031 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.097 | 7.097 | 7.097 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 148.52742 148.52742 -1.8090067 -1.8090067 290.83601 290.83601 1862714.6 1862714.6 90.642087 90.642087 16000 149.84617 149.84617 -1.4572453 -1.4572453 292.70673 292.70673 2198798.3 2198798.3 76.666032 76.666032 Loop time of 2.72509 on 1 procs for 1000 steps with 4000 atoms Performance: 31.705 ns/day, 0.757 hours/ns, 366.961 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9394 | 1.9394 | 1.9394 | 0.0 | 71.17 Neigh | 0.17227 | 0.17227 | 0.17227 | 0.0 | 6.32 Comm | 0.09897 | 0.09897 | 0.09897 | 0.0 | 3.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48001 | 0.48001 | 0.48001 | 0.0 | 17.61 Other | | 0.03435 | | | 1.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2102 ave 2102 max 2102 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: 31700 ave 31700 max 31700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31700 Ave neighs/atom = 7.925 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.24081951647, Press = 261.861168975528 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.107 | 7.107 | 7.107 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 149.84617 149.84617 -1.4572453 -1.4572453 292.70673 292.70673 2198798.3 2198798.3 76.666032 76.666032 17000 151.38309 151.38309 -1.35806 -1.35806 295.48811 295.48811 2592333.7 2592333.7 65.245481 65.245481 Loop time of 2.23649 on 1 procs for 1000 steps with 4000 atoms Performance: 38.632 ns/day, 0.621 hours/ns, 447.129 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7676 | 1.7676 | 1.7676 | 0.0 | 79.04 Neigh | 0.12265 | 0.12265 | 0.12265 | 0.0 | 5.48 Comm | 0.037915 | 0.037915 | 0.037915 | 0.0 | 1.70 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.29416 | 0.29416 | 0.29416 | 0.0 | 13.15 Other | | 0.01407 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1993 ave 1993 max 1993 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: 27038 ave 27038 max 27038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27038 Ave neighs/atom = 6.7595 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 293.246576643693, Press = 246.005881840169 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.131 | 7.131 | 7.131 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 151.38309 151.38309 -1.35806 -1.35806 295.48811 295.48811 2592333.7 2592333.7 65.245481 65.245481 18000 149.76456 149.76456 -1.1365944 -1.1365944 291.92851 291.92851 3053439.8 3053439.8 54.37285 54.37285 Loop time of 2.11971 on 1 procs for 1000 steps with 4000 atoms Performance: 40.760 ns/day, 0.589 hours/ns, 471.762 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.517 | 1.517 | 1.517 | 0.0 | 71.56 Neigh | 0.11571 | 0.11571 | 0.11571 | 0.0 | 5.46 Comm | 0.017145 | 0.017145 | 0.017145 | 0.0 | 0.81 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41641 | 0.41641 | 0.41641 | 0.0 | 19.64 Other | | 0.05346 | | | 2.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1956 ave 1956 max 1956 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: 22794 ave 22794 max 22794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22794 Ave neighs/atom = 5.6985 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 293.227536152558, Press = 231.73548550817 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.144 | 7.144 | 7.144 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 149.76456 149.76456 -1.1365944 -1.1365944 291.92851 291.92851 3053439.8 3053439.8 54.37285 54.37285 19000 151.12535 151.12535 -1.0574144 -1.0574144 294.40788 294.40788 3593823.8 3593823.8 45.965198 45.965198 Loop time of 2.14344 on 1 procs for 1000 steps with 4000 atoms Performance: 40.309 ns/day, 0.595 hours/ns, 466.540 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5401 | 1.5401 | 1.5401 | 0.0 | 71.85 Neigh | 0.15655 | 0.15655 | 0.15655 | 0.0 | 7.30 Comm | 0.058067 | 0.058067 | 0.058067 | 0.0 | 2.71 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35482 | 0.35482 | 0.35482 | 0.0 | 16.55 Other | | 0.0339 | | | 1.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1902 ave 1902 max 1902 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: 19086 ave 19086 max 19086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Tota# of neighbors = 19410 Ave neighs/atom = 4.8525 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 272.843388757384, Press = 203.573952741896 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.172 | 7.172 | 7.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 139.8391 139.8391 -0.7671856 -0.7671856 272.0124 272.0124 3577742.2 3577742.2 43.436313 43.436313 20000 140.48852 140.48852 -0.80165065 -0.80165065 273.33542 273.33542 4208234.1 4208234.1 36.810313 36.810313 Loop time of 2.28433 on 1 procs for 1000 steps with 4000 atoms Performance: 37.823 ns/day, 0.635 hours/ns, 437.765 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6355 | 1.6355 | 1.6355 | 0.0 | 71.60 Neigh | 0.14754 | 0.14754 | 0.14754 | 0.0 | 6.46 Comm | 0.035996 | 0.035996 | 0.035996 | 0.0 | 1.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45185 | 0.45185 | 0.45185 | 0.0 | 19.78 Other | | 0.01341 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1712 ave 1712 max 1712 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: 16600 ave 16600 max 16600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16600 Ave neighs/atom = 4.15 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 272.878978776391, Press = 192.717541982086 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.187 | 7.187 | 7.187 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 140.48852 140.48852 -0.80165065 -0.80165065 273.33542 273.33542 4208234.1 4208234.1 36.810313 36.810313 21000 140.95614 140.95614 -0.72831555 -0.72831555 274.09819 274.09819 4945900.8 4945900.8 31.144408 31.144408 Loop time of 1.50059 on 1 procs for 1000 steps with 4000 atoms Performance: 57.577 ns/day, 0.417 hours/ns, 666.404 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 | 1.094 | 1.094 | 1.094 | 0.0 | 72.90 Neigh | 0.098502 | 0.098502 | 0.098502 | 0.0 | 6.56 Comm | 0.034861 | 0.034861 | 0.034861 | 0.0 | 2.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26022 | 0.26022 | 0.26022 | 0.0 | 17.34 Other | | 0.01302 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1622 ave 1622 max 1622 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: 14150 ave 14150 max 14150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14150 Ave neighs/atom = 3.5375 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 272.893344338984, Press = 182.833936508813 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.22 | 7.22 | 7.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 140.95614 140.95614 -0.72831555 -0.72831555 274.09819 274.09819 4945900.8 4945900.8 31.144408 31.144408 22000 141.00716 141.00716 -0.60507638 -0.60507638 273.95848 273.95848 5807481.6 5807481.6 26.406753 26.406753 Loop time of 1.70352 on 1 procs for 1000 steps with 4000 atoms Performance: 50.718 ns/day, 0.473 hours/ns, 587.019 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.133 | 1.133 | 1.133 | 0.0 | 66.51 Neigh | 0.10668 | 0.10668 | 0.10668 | 0.0 | 6.26 Comm | 0.035056 | 0.035056 | 0.035056 | 0.0 | 2.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37522 | 0.37522 | 0.37522 | 0.0 | 22.03 Other | | 0.0535 | | | 3.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1540 ave 1540 max 1540 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: 12048 ave 12048 max 12048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12048 Ave neighs/atom = 3.012 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 272.783810742974, Press = 173.802984270619 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.257 | 7.257 | 7.257 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 141.00716 141.00716 -0.60507638 -0.60507638 273.95848 273.95848 5807481.6 5807481.6 26.406753 26.406753 23000 141.12904 141.12904 -0.55901983 -0.55901983 274.10515 274.10515 6814029.3 6814029.3 22.454439 22.454439 Loop time of 1.4493 on 1 procs for 1000 steps with 4000 atoms Performance: 59.615 ns/day, 0.403 hours/ns, 689.987 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87851 | 0.87851 | 0.87851 | 0.0 | 60.62 Neigh | 0.14673 | 0.14673 | 0.14673 | 0.0 | 10.12 Comm | 0.034397 | 0.034397 | 0.034397 | 0.0 | 2.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35594 | 0.35594 | 0.35594 | 0.0 | 24.56 Other | | 0.0337 | | | 2.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1450 ave 1450 max 1450 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: 10082 ave 10082 max 10082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10082 Ave neighs/atom = 2.5205 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 272.758960216138, Press = 165.53247524789 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.297 | 7.297 | 7.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 141.12904 141.12904 -0.55901983 -0.55901983 274.10515 274.10515 6814029.3 6814029.3 22.454439 22.454439 24000 142.77158 142.77158 -0.47714363 -0.47714363 277.12438 277.12438 7997265.6 7997265.6 19.375788 19.375788 Loop time of 1.62057 on 1 procs for 1000 steps with 4000 atoms Performance: 53.314 ns/day, 0.450 hours/ns, 617.066 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97797 | 0.97797 | 0.97797 | 0.0 | 60.35 Neigh | 0.083954 | 0.083954 | 0.083954 | 0.0 | 5.18 Comm | 0.01361 | 0.01361 | 0.01361 | 0.0 | 0.84 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.51229 | 0.51229 | 0.51229 | 0.0 | 31.61 Other | | 0.03271 | | | 2.02 Nlocal: 4000 ave 4000 max 400000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1337 ave 1337 max 1337 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: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8522 Ave neighs/atom = 2.1305 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 293.160396988216, Press = 169.769135136889 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.341 | 7.341 | 7.341 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 149.83881 149.83881 -0.48320604 -0.48320604 290.80814 290.80814 8041556.9 8041556.9 20.065367 20.065367 25000 150.6214 150.6214 -0.27303411 -0.27303411 291.91552 291.91552 9428744.9 9428744.9 17.295379 17.295379 Loop time of 1.54327 on 1 procs for 1000 steps with 4000 atoms Performance: 55.985 ns/day, 0.429 hours/ns, 647.976 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95322 | 0.95322 | 0.95322 | 0.0 | 61.77 Neigh | 0.064372 | 0.064372 | 0.064372 | 0.0 | 4.17 Comm | 0.013192 | 0.013192 | 0.013192 | 0.0 | 0.85 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4794 | 0.4794 | 0.4794 | 0.0 | 31.06 Other | | 0.03305 | | | 2.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1265 ave 1265 max 1265 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: 7540 ave 7540 max 7540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7540 Ave neighs/atom = 1.885 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 293.10180285794, Press = 162.25279275794 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.39 | 7.39 | 7.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 150.6214 150.6214 -0.27303411 -0.27303411 291.91552 291.91552 9428744.9 9428744.9 17.295379 17.295379 26000 150.18369 150.18369 -0.43630364 -0.43630364 291.38459 291.38459 11050925 11050925 14.614907 14.614907 Loop time of 1.34376 on 1 procs for 1000 steps with 4000 atoms Performance: 64.297 ns/day, 0.373 hours/ns, 744.182 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 | 0.80395 | 0.80395 | 0.80395 | 0.0 | 59.83 Neigh | 0.061011 | 0.061011 | 0.061011 | 0.0 | 4.54 Comm | 0.032411 | 0.032411 | 0.032411 | 0.0 | 2.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39359 | 0.39359 | 0.39359 | 0.0 | 29.29 Other | | 0.05276 | | | 3.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1170 ave 1170 max 1170 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: 6352 ave 6352 max 6352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6352 Ave neighs/atom = 1.588 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 293.081893416922, Press = 155.317511263597 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.442 | 7.442 | 7.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 150.18369 150.18369 -0.43630364 -0.43630364 291.38459 291.38459 11050925 11050925 14.614907 14.614907 27000 150.94338 150.94338 -0.2580548 -0.2580548 292.50942 292.50942 12954581 12954581 12.551451 12.551451 Loop time of 1.38578 on 1 procs for 1000 steps with 4000 atoms Performance: 62.347 ns/day, 0.385 hours/ns, 721.614 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81387 | 0.81387 | 0.81387 | 0.0 | 58.73 Neigh | 0.12825 | 0.12825 | 0.12825 | 0.0 | 9.26 Comm | 0.01184 | 0.01184 | 0.01184 | 0.0 | 0.85 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.39873 | 0.39873 | 0.39873 | 0.0 | 28.77 Other | | 0.03306 | | | 2.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1069 ave 1069 max 1069 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: 5420 ave 5420 max 5420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5420 Ave neighs/atom = 1.355 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 293.103463071886, Press = 148.907342163743 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.53 | 7.53 | 7.53 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 150.94338 150.94338 -0.2580548 -0.2580548 292.50942 292.50942 12954581 12954581 12.551451 12.551451 28000 153.28817 153.28817 -0.19912645 -0.19912645 296.93158 296.93158 15176492 15176492 10.861467 10.861467 Loop time of 1.10042 on 1 procs for 1000 steps with 4000 atoms Performance: 78.515 ns/day, 0.306 hours/ns, 908.742 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 | 0.66578 | 0.66578 | 0.66578 | 0.0 | 60.50 Neigh | 0.082494 | 0.082494 | 0.082494 | 0.0 | 7.50 Comm | 0.031 | 0.031 | 0.031 | 0.0 | 2.82 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30941 | 0.30941 | 0.30941 | 0.0 | 28.12 Other | | 0.01171 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1060 ave 1060 max 1060 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: 4596 ave 4596 max 4596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4596 Ave neighs/atom = 1.149 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 293.107433213794, Press = 142.963837749386 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.594 | 7.594 | 7.594 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 153.28817 153.28817 -0.19912645 -0.19912645 296.93158 296.93158 15176492 15176492 10.861467 10.861467 29000 148.09115 148.09115 -0.2795505 -0.2795505 287.03317 287.03317 17770990 17770990 8.9239125 8.9239125 Loop time of 1.04567 on 1 procs for 1000 steps with 4000 atoms Performance: 82.627 ns/day, 0.290 hours/ns, 956.328 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 | 0.54764 | 0.54764 | 0.54764 | 0.0 | 52.37 Neigh | 0.10444 | 0.10444 | 0.10444 | 0.0 | 9.99 Comm | 0.030902 | 0.030902 | 0.030902 | 0.0 | 2.96 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35076 | 0.35076 | 0.35076 | 0.0 | 33.54 Other | | 0.01189 | | | 1.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1009 ave 1009 max 1009 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: 3856 ave 3856 max 3856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3856 Ave neighs/atom = 0.964 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 293.0783765567, Press = 137.441610657883 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.7 | 7.7 | 7.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 148.09115 148.09115 -0.2795505 -0.2795505 287.03317 287.03317 17770990 17770990 8.9239125 8.9239125 30000 152.04578 152.04578 -0.13777347 -0.13777347 294.40941 294.40941 20798140 20798140 7.8532283 7.8532283 Loop time of 1.28301 on 1 procs for 1000 steps with 4000 atoms Performance: 67.342 ns/day, 0.356 hours/ns, 779.418 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68155 | 0.68155 | 0.68155 | 0.0 | 53.12 Neigh | 0.16213 | 0.16213 | 0.16213 | 0.0 | 12.64 Comm | 0.041132 | 0.041132 | 0.041132 | 0.0 | 3.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3661 | 0.3661 | 0.3661 | 0.0 | 28.53 Other | | 0.03206 | | | 2.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 967 ave 967 max 967 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: 3292 ave 3292 max 3292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3292 Ave neighs/atom = 0.823 Neighbor list builds = 34 Dangerous builds = 0 flag: Temp = 293.042854988171, Press = 132.302053384866 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.818 | 7.818 | 7.818 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 152.04578 152.04578 -0.13777347 -0.13777347 294.40941 294.40941 20798140 20798140 7.8532283 7.8532283 31000 151.801 151.801 -0.14909021 -0.14909021 293.95776 293.95776 24337970 24337970 6.6820172 6.6820172 Loop time of 1.03 on 1 procs for 1000 steps with 4000 atoms Performance: 83.884 ns/day, 0.286 hours/ns, 970.876 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 | 0.63149 | 0.63149 | 0.63149 | 0.0 | 61.31 Neigh | 0.045585 | 0.045585 | 0.045585 | 0.0 | 4.43 Comm | 0.05036 | 0.05036 | 0.05036 | 0.0 | 4.89 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29074 | 0.29074 | 0.29074 | 0.0 | 28.23 Other | | 0.01179 | | | 1.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 905 ave 905 max 905 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: 2866 ave 2866 max 2866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2866 Ave neighs/atom = 0.7165 Neighbor list builds = 34 Dangerous builds = 0 flag: Temp = 293.023116027938, Press = 127.509007045339 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation ( (min/avg/max) = 7.947 | 7.947 | 7.947 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 137.7911 137.7911 -0.10299752 -0.10299752 266.76547 266.76547 24240870 24240870 6.1089353 6.1089353 32000 140.79262 140.79262 -0.045072752 -0.045072752 272.46008 272.46008 28344650 28344650 5.3453764 5.3453764 Loop time of 1.01153 on 1 procs for 1000 steps with 4000 atoms Performance: 85.415 ns/day, 0.281 hours/ns, 988.598 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4354 | 0.4354 | 0.4354 | 0.0 | 43.04 Neigh | 0.10674 | 0.10674 | 0.10674 | 0.0 | 10.55 Comm | 0.010061 | 0.010061 | 0.010061 | 0.0 | 0.99 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.44706 | 0.44706 | 0.44706 | 0.0 | 44.20 Other | | 0.01226 | | | 1.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 853 ave 853 max 853 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: 2402 ave 2402 max 2402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2402 Ave neighs/atom = 0.6005 Neighbor list builds = 33 Dangerous builds = 0 flag: Temp = 272.76501786926, Press = 114.489065484312 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.09 | 8.09 | 8.09 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 140.79262 140.79262 -0.045072752 -0.045072752 272.46008 272.46008 28344650 28344650 5.3453764 5.3453764 33000 141.05131 141.05131 -0.12795849 -0.12795849 273.12087 273.12087 33157380 33157380 4.5533405 4.5533405 Loop time of 1.02892 on 1 procs for 1000 steps with 4000 atoms Performance: 83.972 ns/day, 0.286 hours/ns, 971.897 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 | 0.50158 | 0.50158 | 0.50158 | 0.0 | 48.75 Neigh | 0.070216 | 0.070216 | 0.070216 | 0.0 | 6.82 Comm | 0.029878 | 0.029878 | 0.029878 | 0.0 | 2.90 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39496 | 0.39496 | 0.39496 | 0.0 | 38.39 Other | | 0.03224 | | | 3.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 798 ave 798 max 798 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: 2148 ave 2148 max 2148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2148 Ave neighs/atom = 0.537 Neighbor list builds = 35 Dangerous builds = 0 flag: Temp = 272.770614396839, Press = 110.590199564616 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.247 | 8.247 | 8.247 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 141.05131 141.05131 -0.12795849 -0.12795849 273.12087 273.12087 33157380 33157380 4.5533405 4.5533405 34000 143.44429 143.44429 -0.1187201 -0.1187201 277.73239 277.73239 38786127 38786127 3.9598419 3.9598419 Loop time of 1.10529 on 1 procs for 1000 steps with 4000 atoms Performance: 78.169 ns/day, 0.307 hours/ns, 904.739 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57814 | 0.57814 | 0.57814 | 0.0 | 52.31 Neigh | 0.15265 | 0.15265 | 0.15265 | 0.0 | 13.81 Comm | 0.0093443 | 0.0093443 | 0.0093443 | 0.0 | 0.85 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.33317 | 0.33317 | 0.33317 | 0.0 | 30.14 Other | | 0.03194 | | | 2.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 750 ave 750 max 750 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: 1884 ave 1884 max 1884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1884 Ave neighs/atom = 0.471 Neighbor list builds = 37 Dangerous builds = 0 flag: Temp = 272.80208556171, Press = 106.935155924617 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.417 | 8.417 | 8.417 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 143.44429 143.44429 -0.1187201 -0.1187201 277.73239 277.73239 38786127 38786127 3.9598419 3.9598419 35000 139.9348 139.9348 -0.1072096 -0.1072096 270.92077 270.92077 45350107 45350107 3.3006777 3.3006777 Loop time of 1.00777 on 1 procs for 1000 steps with 4000 atoms Performance: 85.734 ns/day, 0.280 hours/ns, 992.289 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 | 0.52951 | 0.52951 | 0.52951 | 0.0 | 52.54 Neigh | 0.085214 | 0.085214 | 0.085214 | 0.0 | 8.46 Comm | 0.0090327 | 0.0090327 | 0.0090327 | 0.0 | 0.90 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33047 | 0.33047 | 0.33047 | 0.0 | 32.79 Other | | 0.0535 | | | 5.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 689 ave 689 max 689 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: 1618 ave 1618 max 1618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1618 Ave neighs/atom = 0.4045 Neighbor list builds = 38 Dangerous builds = 0 flag: Temp = 272.811731037003, Press = 103.50224758593 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.668 | 8.668 | 8.668 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 139.9348 139.9348 -0.1072096 -0.1072096 270.92077 270.92077 45350107 45350107 3.3006777 3.3006777 36000 142.03132 142.03132 -0.080060396 -0.080060396 274.9241 274.9241 53023583 53023583 2.8627694 2.8627694 Loop time of 0.976558 on 1 procs for 1000 steps with 4000 atoms Performance: 88.474 ns/day, 0.271 hours/ns, 1024.005 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50587 | 0.50587 | 0.50587 | 0.0 | 51.80 Neigh | 0.11338 | 0.11338 | 0.11338 | 0.0 | 11.61 Comm | 0.0084884 | 0.0084884 | 0.0084884 | 0.0 | 0.87 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33758 | 0.33758 | 0.33758 | 0.0 | 34.57 Other | | 0.01121 | | | 1.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 641 ave 641 max 641 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: 1290 ave 1290 max 1290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1290 Ave neighs/atom = 0.3225 Neighbor list builds = 39 Dangerous builds = 0 flag: Temp = 292.988451830718, Press = 107.751041080189 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.947 | 8.947 | 8.947 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 151.44117 151.44117 -0.083070635 -0.083070635 293.13392 293.13392 53202407 53202407 3.0434801 3.0434801 37000 151.71497 151.71497 -0.12895348 -0.12895348 293.75237 293.75237 62181227 62181227 2.6059851 2.6059851 Loop time of 0.989525 on 1 procs for 1000 steps with 4000 atoms Performance: 87.315 ns/day, 0.275 hours/ns, 1010.586 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51093 | 0.51093 | 0.51093 | 0.0 | 51.63 Neigh | 0.12465 | 0.12465 | 0.12465 | 0.0 | 12.60 Comm | 0.048794 | 0.048794 | 0.048794 | 0.0 | 4.93 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29373 | 0.29373 | 0.29373 | 0.0 | 29.68 Other | | 0.01139 | | | 1.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 628 ave 628 max 628 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: 1148 ave 1148 max 1148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1148 Ave neighs/atom = 0.287 Neighbor list builds = 41 Dangerous builds = 0 flag: Temp = 293.0111218464, Press = 104.482293805143 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.255 | 9.255 | 9.255 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 151.71497 151.71497 -0.12895348 -0.12895348 293.75237 293.75237 62181227 62181227 2.6059851 2.6059851 38000 153.74087 153.74087 -0.07372693 -0.07372693 297.56477 297.56477 72630436 72630436 2.2610187 2.2610187 Loop time of 0.947124 on 1 procs for 1000 steps with 4000 atoms Performance: 91.224 ns/day, 0.263 hours/ns, 1055.828 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37036 | 0.37036 | 0.37036 | 0.0 | 39.10 Neigh | 0.20115 | 0.20115 | 0.20115 | 0.0 | 21.24 Comm | 0.02898 | 0.02898 | 0.02898 | 0.0 | 3.06 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31507 | 0.31507 | 0.31507 | 0.0 | 33.27 Other | | 0.03152 | | | 3.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 609 ave 609 max 609 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: 992 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 992 Ave neighs/atom = 0.248 Neighbor list builds = 42 Dangerous builds = 0 flag: Temp = 292.997119257305, Press = 101.398539751326 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.593 | 9.593 | 9.593 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 153.74087 153.74087 -0.07372693 -0.07372693 297.56477 297.56477 72630436 72630436 2.2610187 2.2610187 39000 149.87005 149.87005 -0.070564304 -0.070564304 290.07029 290.07029 84840081 84840081 1.8871166 1.8871166 Loop time of 0.879052 on 1 procs for 1000 steps with 4000 atoms Performance: 98.288 ns/day, 0.244 hours/ns, 1137.589 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30388 | 0.30388 | 0.30388 | 0.0 | 34.57 Neigh | 0.23728 | 0.23728 | 0.23728 | 0.0 | 26.99 Comm | 0.0089042 | 0.0089042 | 0.0089042 | 0.0 | 1.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31714 | 0.31714 | 0.31714 | 0.0 | 36.08 Other | | 0.01182 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 587 ave 587 max 587 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: 836 ave 836 max 836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 836 Ave neighs/atom = 0.209 Neighbor list builds = 44 Dangerous builds = 0 ERROR: System volume 84840081.2250649 A^3 has become larger than 79482639.2486835 A^3. Aborting calculation. Total wall time: 0:03:12 :12 1