Bad : modifier in $ ($). NOTE: The module -- cuda/9.1 -- has been deprecated and will be removed during our next maintenance in January, 2020. A list of supported versions is available via the 'module avail' command. Please email crcsupport@nd.edu with questions or concerns. Loading lammps/22Aug18 Loading requirement: intel/18.0 ompi/3.0.0/intel/18.0 cuda/9.1 LAMMPS (22 Aug 2018) Reading data file ... orthogonal box = (-20.7775 -20.7775 -20.778) to (20.7775 20.7775 20.778) 2 by 3 by 4 MPI processor grid reading atoms ... 3228 atoms scanning bonds ... 4 = max bonds/atom scanning angles ... 6 = max angles/atom scanning dihedrals ... 9 = max dihedrals/atom scanning impropers ... 1 = max impropers/atom reading bonds ... 2011 bonds reading angles ... 1018 angles reading dihedrals ... 20 dihedrals reading impropers ... 2 impropers Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0.8333 4 = max # of 1-2 neighbors 5 = max # of 1-3 neighbors 8 = max # of 1-4 neighbors 11 = max # of special neighbors PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:321) G vector (1/distance) = 0.24737 grid = 27 27 27 stencil order = 5 estimated absolute RMS force accuracy = 0.00318515 estimated relative force accuracy = 9.59199e-06 using double precision FFTs 3d grid and FFT values/proc = 4160 1458 Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard Setting up cg style minimization ... Unit style : real Current step : 0 Per MPI rank memory allocation (min/avg/max) = 14.39 | 14.52 | 14.8 Mbytes Step Temp E_pair E_mol PotEng KinEng TotEng Press Volume v_dens 0 0 515.02274 4.1725518 519.19529 0 519.19529 15023.122 71759.65 0.36813987 65 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 Loop time of 141.336 on 24 procs for 65 steps with 3228 atoms 89.3% CPU use with 24 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 519.195294417 -2.88216575431e+16 -2.88216575431e+16 Force two-norm initial, final = 2644.91 1.11304e+31 Force max component initial, final = 342.597 7.63537e+30 Final line search alpha, max atom move = 1.55595e-49 1.18802e-18 Iterations, force evaluations = 65 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35279 | 0.64784 | 0.99181 | 23.2 | 0.46 Bond | 0.0030662 | 0.0048501 | 0.017223 | 3.8 | 0.00 Kspace | 95.511 | 96.348 | 97.223 | 4.6 | 68.17 Neigh | 0.60044 | 0.68816 | 0.76495 | 7.3 | 0.49 Comm | 18.192 | 20.437 | 22.451 | 28.1 | 14.46 Output | 0.027243 | 0.044244 | 0.057794 | 3.7 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 23.17 | | | 16.39 Nlocal: 134.5 ave 183 max 93 min Histogram: 1 2 4 2 5 4 2 3 0 1 Nghost: 3435.75 ave 3530 max 3350 min Histogram: 2 2 3 3 2 2 5 2 2 1 Neighs: 35885.7 ave 56704 max 21281 min Histogram: 2 3 4 5 1 4 0 3 1 1 Total # of neighbors = 861257 Ave neighs/atom = 266.808 Ave special neighs/atom = 1.88662 Neighbor list builds = 13 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:321) G vector (1/distance) = 0.24737 grid = 27 27 27 stencil order = 5 estimated absolute RMS force accuracy = 0.00318515 estimated relative force accuracy = 9.59199e-06 using double precision FFTs 3d grid and FFT values/proc = 4160 1458 Setting up sd style minimization ... Unit style : real Current step : 65 Per MPI rank memory allocation (min/avg/max) = 14.39 | 14.52 | 14.8 Mbytes Step Temp E_pair E_mol PotEng KinEng TotEng Press Volume v_dens 65 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 66 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 Loop time of 17.1742 on 24 procs for 1 steps with 3228 atoms 89.1% CPU use with 24 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2.88216575431e+16 -2.88216575431e+16 -2.88216575431e+16 Force two-norm initial, final = 1.11304e+31 1.11304e+31 Force max component initial, final = 7.63537e+30 7.63537e+30 Final line search alpha, max atom move = 1.86119e-46 1.42109e-15 Iterations, force evaluations = 1 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.030809 | 0.05546 | 0.083391 | 6.6 | 0.32 Bond | 0.00028147 | 0.00040016 | 0.00049638 | 0.0 | 0.00 Kspace | 11.521 | 11.749 | 11.948 | 3.0 | 68.41 Neigh | 0.046535 | 0.057572 | 0.067545 | 4.3 | 0.34 Comm | 2.148 | 2.5046 | 2.9172 | 13.4 | 14.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.808 | | | 16.35 Nlocal: 134.5 ave 183 max 93 min Histogram: 1 2 4 2 5 4 2 3 0 1 Nghost: 3435.75 ave 3530 max 3350 min Histogram: 2 2 3 3 2 2 5 2 2 1 Neighs: 35885.7 ave 56704 max 21281 min Histogram: 2 3 4 5 1 4 0 3 1 1 Total # of neighbors = 861257 Ave neighs/atom = 266.808 Ave special neighs/atom = 1.88662 Neighbor list builds = 1 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:321) G vector (1/distance) = 0.24737 grid = 27 27 27 stencil order = 5 estimated absolute RMS force accuracy = 0.00318515 estimated relative force accuracy = 9.59199e-06 using double precision FFTs 3d grid and FFT values/proc = 4160 1458 Setting up cg style minimization ... Unit style : real Current step : 66 Per MPI rank memory allocation (min/avg/max) = 14.39 | 14.52 | 14.8 Mbytes Step Temp E_pair E_mol PotEng KinEng TotEng Press Volume v_dens 66 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 100 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 200 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 300 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 400 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 500 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 600 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 700 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 800 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 900 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 1000 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 1100 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 1200 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 1300 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 1400 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 1500 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 1600 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 1700 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 1800 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 1900 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 2000 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 2100 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 2200 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 2300 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 2400 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 2500 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 2600 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 2700 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 2800 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 2900 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 3000 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 3100 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 3200 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 3300 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 3400 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 3500 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 3600 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 3700 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 3800 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 3900 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 4000 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 4066 0 -2.8821658e+16 1246.4712 -2.8821658e+16 0 -2.8821658e+16 -1.2192738e+16 71759.65 0.36813987 Loop time of 53919.2 on 24 procs for 4000 steps with 3228 atoms 89.3% CPU use with 24 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2.88216575431e+16 -2.88216575431e+16 -2.88216575431e+16 Force two-norm initial, final = 1.11304e+31 1.11304e+31 Force max component initial, final = 7.63537e+30 7.63537e+30 Final line search alpha, max atom move = 1.86119e-46 1.42109e-15 Iterations, force evaluations = 4000 204000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.36 | 218.26 | 341.42 | 391.3 | 0.40 Bond | 1.0664 | 1.5257 | 2.1842 | 22.9 | 0.00 Kspace | 37372 | 37618 | 37923 | 81.6 | 69.77 Neigh | 198.05 | 203.68 | 208.28 | 18.3 | 0.38 Comm | 7411.1 | 7892.6 | 8291.7 | 282.8 | 14.64 Output | 12.162 | 12.867 | 13.685 | 11.3 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7972 | | | 14.78 Nlocal: 134.5 ave 183 max 93 min Histogram: 1 2 4 2 5 4 2 3 0 1 Nghost: 3435.75 ave 3530 max 3350 min Histogram: 2 2 3 3 2 2 5 2 2 1 Neighs: 35885.7 ave 56704 max 21281 min Histogram: 2 3 4 5 1 4 0 3 1 1 Total # of neighbors = 861257 Ave neighs/atom = 266.808 Ave special neighs/atom = 1.88662 Neighbor list builds = 4080 Dangerous builds = 0 Total wall time: 15:01:24