LAMMPS (30 Oct 2019) Lattice spacing in x,y,z = 1.41421 2 2 Created orthogonal box = (0 0 0) to (7.07107 10 10) 1 by 1 by 1 MPI processor grid Created 1000 atoms create_atoms CPU = 0.000117064 secs WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:177) -------------------------------------------------------------------------- - Using acceleration for lj/cubic: - with 1 proc(s) per device. - with OpenCL Parameters for: GENERIC -------------------------------------------------------------------------- Device 1: GeForce GTX 1050, 5 CUs, 2 GB, 1.5 GHZ (Mixed Precision) -------------------------------------------------------------------------- Initializing Device and compiling on process 0...Done. Initializing Device 1 on core 0...Done. Setting up cg style minimization ... Unit style : lj Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 3.628 | 3.628 | 3.628 Mbytes Step Temp PotEng TotEng Pxx Pyy Pzz Lx Ly Lz 0 0 -6.2937543 -6.2937543 -2.7722396 -2.7722418 -2.7722418 7.0710677 9.9999999 9.9999999 100 0 -6.331902 -6.331902 -0.75970636 -0.75971087 -0.75971113 7.0003571 9.9 9.9 137 0 -6.3344259 -6.3344259 -7.0558375e-06 -2.4260759e-07 -1.949588e-07 6.9780273 9.8684197 9.8684198 Loop time of 0.049401 on 1 procs for 137 steps with 1000 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6.29375427812 -6.3344258715 -6.3344258715 Force two-norm initial, final = 3395.29 0.00580854 Force max component initial, final = 1960.27 0.0048588 Final line search alpha, max atom move = 0.00925975 4.49912e-05 Iterations, force evaluations = 137 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040024 | 0.040024 | 0.040024 | 0.0 | 81.02 Neigh | 9.5367e-07 | 9.5367e-07 | 9.5367e-07 | 0.0 | 0.00 Comm | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 2.25 Output | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.02 Modify | 7.8678e-06 | 7.8678e-06 | 7.8678e-06 | 0.0 | 0.02 Other | | 0.008247 | | | 16.69 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1724 ave 1724 max 1724 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 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 1 Dangerous builds = 0 System init for write_restart ... --------------------------------------------------------------------- Device Time Info (average): --------------------------------------------------------------------- Data Transfer: 0.0062 s. Data Cast/Pack: 0.0159 s. Neighbor copy: 0.0001 s. Neighbor build: 0.0002 s. Force calc: 0.0147 s. Neighbor (CPU): 0.0003 s. Device Overhead: 0.0074 s. Average split: 1.0000. Threads / atom: 1. Max Mem / Proc: 1.42 MB. CPU Driver_Time: 0.0076 s. CPU Idle_Time: 0.0154 s. --------------------------------------------------------------------- -------------------------------------------------------------------------- - Using acceleration for lj/cubic: - with 1 proc(s) per device. - with OpenCL Parameters for: GENERIC -------------------------------------------------------------------------- Device 1: GeForce GTX 1050, 5 CUs, 2 GB, 1.5 GHZ (Mixed Precision) -------------------------------------------------------------------------- Initializing Device and compiling on process 0...Done. Initializing Device 1 on core 0...Done. Reading restart file ... restart file = 30 Oct 2019, LAMMPS = 30 Oct 2019 restoring atom style atomic from restart orthogonal box = (0.0465202 0.0657901 0.0657901) to (7.02455 9.93421 9.93421) 1 by 1 by 1 MPI processor grid restoring pair style lj/cubic/gpu from restart 1000 atoms read_restart CPU = 0.000176191 secs -------------------------------------------------------------------------- - Using acceleration for lj/cubic: - with 1 proc(s) per device. - with OpenCL Parameters for: GENERIC -------------------------------------------------------------------------- Device 1: GeForce GTX 1050, 5 CUs, 2 GB, 1.5 GHZ (Mixed Precision) -------------------------------------------------------------------------- Initializing Device and compiling on process 0...Done. Initializing Device 1 on core 0...Done. Setting up Verlet run ... Unit style : lj Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2.385 | 2.385 | 2.385 Mbytes Step Temp KinEng E_pair TotEng Pzz v_tau Lz f_myhug v_dele v_us v_up 0 0.01 0.014985 -6.3344258 -6.3194408 0.014380823 -0.00023889004 9.8684198 0 -0.0048550967 2.3814422 0.0041107577 1000 0.0093381644 0.013993239 -2.1704439 -6.3381231 129.15285 58.544421 8.3142516 -4.1816725 0.93744183 23.519056 3.7381981 2000 0.24795175 0.37155569 -5.89158 -6.0429012 8.3850273 1.3744304 9.5938782 -0.52287692 -0.24350605 13.910489 0.41033662 3000 0.38920812 0.58322837 -3.7686923 -6.6246069 72.742291 28.48652 8.6238089 -3.4391429 0.0038193357 19.697351 2.5139541 4000 0.66971213 1.0035636 -4.2073006 -6.1360148 35.600952 3.9332623 8.7507914 -2.9322779 -0.58037435 14.530475 1.6678616 5000 0.41853015 0.62716744 -4.8394852 -6.1026328 30.62406 4.6384848 8.7827899 -1.890315 -0.31998046 13.670739 1.5249268 6000 0.22348936 0.33489881 -3.7640437 -6.0928197 50.830559 7.2326779 8.2548949 -2.6636748 -0.017043961 14.483659 2.3890476 7000 0.097249242 0.14572799 -4.5506186 -6.6914793 36.137922 3.7389869 8.4486758 -2.2865887 -0.047159568 13.00979 1.890911 8000 0.043167717 0.064686825 -4.6441155 -6.2664032 39.381989 6.7057055 8.4393691 -1.6869745 0.068837848 13.537408 1.9803425 9000 0.018421516 0.027604641 -4.4003439 -6.278884 42.089146 5.9427809 8.3379823 -1.9061447 0.093872995 13.528748 2.1178282 10000 0.0086516521 0.012964501 -4.6258769 -6.374186 39.628105 6.4402348 8.412101 -1.7612736 0.096513423 13.453396 2.0051625 Loop time of 3.09019 on 1 procs for 10000 steps with 1000 atoms Performance: 279594.723 tau/day, 3236.050 timesteps/s 90.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5441 | 2.5441 | 2.5441 | 0.0 | 82.33 Neigh | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.01 Comm | 0.083672 | 0.083672 | 0.083672 | 0.0 | 2.71 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.01 Modify | 0.41813 | 0.41813 | 0.41813 | 0.0 | 13.53 Other | | 0.04372 | | | 1.41 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1886 ave 1886 max 1886 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 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 188 Dangerous builds = 0 --------------------------------------------------------------------- Device Time Info (average): --------------------------------------------------------------------- Data Transfer: 0.3660 s. Data Cast/Pack: 1.0487 s. Neighbor copy: 0.0041 s. Neighbor build: 0.0149 s. Force calc: 0.8768 s. Neighbor (CPU): 0.0221 s. Device Overhead: 0.5425 s. Average split: 1.0000. Threads / atom: 1. Max Mem / Proc: 1.42 MB. CPU Driver_Time: 0.5577 s. CPU Idle_Time: 0.8863 s. --------------------------------------------------------------------- Reading restart file ... restart file = 30 Oct 2019, LAMMPS = 30 Oct 2019 restoring atom style atomic from restart orthogonal box = (0.0465202 0.0657901 0.0657901) to (7.02455 9.93421 9.93421) 1 by 1 by 1 MPI processor grid restoring pair style lj/cubic/gpu from restart 1000 atoms read_restart CPU = 0.000152826 secs -------------------------------------------------------------------------- - Using acceleration for lj/cubic: - with 1 proc(s) per device. - with OpenCL Parameters for: GENERIC -------------------------------------------------------------------------- Device 1: GeForce GTX 1050, 5 CUs, 2 GB, 1.5 GHZ (Mixed Precision) -------------------------------------------------------------------------- Initializing Device and compiling on process 0...Done. Initializing Device 1 on core 0...Done. Setting up Verlet run ... Unit style : lj Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2.385 | 2.385 | 2.385 Mbytes Step Temp KinEng E_pair TotEng Pzz v_tau Lz f_myhug v_dele v_us v_up 0 0.01 0.014985 -6.3344258 -6.3194408 0.014380823 -0.00023889004 9.8684198 0 -0.0048550967 2.3814422 0.0041107577 1000 0.0062573025 0.0093765679 -5.9890878 -7.6446508 18.918121 7.5844446 9.2338163 -1.6649396 0.023419543 13.977003 0.92138714 2000 0.0068451111 0.010257399 -5.4565819 -7.9786882 37.064255 15.537271 8.9496404 -2.5323638 0.10230615 16.325411 1.5455012 3000 0.0073276086 0.010980422 -5.366343 -7.9938824 39.907293 16.807493 8.9154851 -2.6385198 0.11818124 16.639055 1.6326828 4000 0.0069296714 0.010384113 -5.362341 -8.0023278 40.010741 16.851486 8.9144327 -2.6503709 0.11868146 16.651575 1.6356842 5000 0.0076142411 0.01140994 -5.3631454 -8.0108337 39.997645 16.846759 8.9145414 -2.6590982 0.11841148 16.649783 1.6353249 6000 0.0077053862 0.011546521 -5.3628548 -8.0192015 39.991597 16.840318 8.9145802 -2.6678931 0.11818371 16.648856 1.6351687 7000 0.0077405723 0.011599248 -5.362354 -8.027563 40.000449 16.844013 8.9145773 -2.6768082 0.11809907 16.650674 1.635352 8000 0.0080673396 0.012088908 -5.3623765 -8.0359478 39.995326 16.840138 8.9146098 -2.6856602 0.11787112 16.649886 1.6352199 9000 0.0083222941 0.012470958 -5.3622997 -8.044372 40.005713 16.847769 8.9146502 -2.6945432 0.11781533 16.652394 1.6353983 10000 0.0091249218 0.013673695 -5.3630149 -8.0529581 39.987195 16.837318 8.9146847 -2.7036169 0.11743023 16.648836 1.6349906 Loop time of 2.90836 on 1 procs for 10000 steps with 1000 atoms Performance: 297074.761 tau/day, 3438.365 timesteps/s 90.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3802 | 2.3802 | 2.3802 | 0.0 | 81.84 Neigh | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Comm | 0.07311 | 0.07311 | 0.07311 | 0.0 | 2.51 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.01 Modify | 0.41264 | 0.41264 | 0.41264 | 0.0 | 14.19 Other | | 0.0421 | | | 1.45 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1724 ave 1724 max 1724 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 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 11 Dangerous builds = 0 --------------------------------------------------------------------- Device Time Info (average): --------------------------------------------------------------------- Data Transfer: 0.3362 s. Data Cast/Pack: 1.0077 s. Neighbor copy: 0.0003 s. Neighbor build: 0.0009 s. Force calc: 0.8215 s. Neighbor (CPU): 0.0014 s. Device Overhead: 0.4838 s. Average split: 1.0000. Threads / atom: 1. Max Mem / Proc: 1.42 MB. CPU Driver_Time: 0.5019 s. CPU Idle_Time: 0.7999 s. --------------------------------------------------------------------- Reading restart file ... restart file = 30 Oct 2019, LAMMPS = 30 Oct 2019 restoring atom style atomic from restart orthogonal box = (0.0465202 0.0657901 0.0657901) to (7.02455 9.93421 9.93421) 1 by 1 by 1 MPI processor grid restoring pair style lj/cubic/gpu from restart 1000 atoms read_restart CPU = 0.000147104 secs -------------------------------------------------------------------------- - Using acceleration for lj/cubic: - with 1 proc(s) per device. - with OpenCL Parameters for: GENERIC -------------------------------------------------------------------------- Device 1: GeForce GTX 1050, 5 CUs, 2 GB, 1.5 GHZ (Mixed Precision) -------------------------------------------------------------------------- Initializing Device and compiling on process 0...Done. Initializing Device 1 on core 0...Done. Setting up Verlet run ... Unit style : lj Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2.385 | 2.385 | 2.385 Mbytes Step Temp KinEng E_pair TotEng Pzz v_tau Lz f_myhug v_dele v_us v_up 0 0.01 0.014985 -6.3344258 -6.3194408 0.014380823 -0.00023889004 9.8684198 0 -0.0048550967 2.3814422 0.0041107577 1000 0.0083300387 0.012482563 -5.5023191 -6.3233396 35.610083 14.886675 8.967798 -0.83350308 0.09376183 16.159487 1.5001118 2000 0.020386518 0.030549197 -5.2949351 -6.2805568 41.760401 17.563316 8.8960328 -1.0161709 0.1178086 16.852846 1.6868233 3000 0.049693314 0.074465431 -5.3469427 -6.2493983 39.030415 16.123507 8.9325589 -0.9769211 0.073097473 16.601997 1.6003724 4000 0.11859541 0.17771523 -5.2070745 -6.3242784 40.941642 16.507826 8.9213137 -1.2949192 0.018189789 16.904171 1.6487302 5000 0.13014607 0.19502389 -5.2610262 -6.2692776 39.05959 15.60933 8.9431688 -1.2032753 -0.00023805412 16.701438 1.5920328 6000 0.13812976 0.20698744 -5.1710053 -6.2931971 40.90489 16.242201 8.9222843 -1.3291793 -0.0044757263 16.905094 1.6471602 7000 0.12107457 0.18143024 -5.2602572 -6.2438082 39.060847 15.577608 8.9397533 -1.1649812 0.0055874154 16.671521 1.5949411 8000 0.14333449 0.21478673 -5.171712 -6.304603 40.876268 16.205866 8.9218129 -1.3476778 -0.0069376296 16.895044 1.6469868 9000 0.12159812 0.18221478 -5.259194 -6.258766 39.228532 15.677811 8.9376654 -1.1817868 0.0077337439 16.688855 1.6001243 10000 0.15321591 0.22959404 -5.1881756 -6.3448414 40.666567 16.146233 8.9228489 -1.3862598 -0.0091906218 16.860717 1.6418734 Loop time of 2.97389 on 1 procs for 10000 steps with 1000 atoms Performance: 290528.258 tau/day, 3362.596 timesteps/s 90.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4302 | 2.4302 | 2.4302 | 0.0 | 81.72 Neigh | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Comm | 0.077404 | 0.077404 | 0.077404 | 0.0 | 2.60 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.01 Modify | 0.42365 | 0.42365 | 0.42365 | 0.0 | 14.25 Other | | 0.04217 | | | 1.42 Nlocal: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1724 ave 1724 max 1724 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 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 94 Dangerous builds = 0 --------------------------------------------------------------------- Device Time Info (average): --------------------------------------------------------------------- Data Transfer: 0.3570 s. Data Cast/Pack: 1.0140 s. Neighbor copy: 0.0020 s. Neighbor build: 0.0069 s. Force calc: 0.8270 s. Neighbor (CPU): 0.0108 s. Device Overhead: 0.4895 s. Average split: 1.0000. Threads / atom: 1. Max Mem / Proc: 1.42 MB. CPU Driver_Time: 0.5041 s. CPU Idle_Time: 0.8229 s. --------------------------------------------------------------------- Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:10