using 8 OpenMP thread(s) per MPI task using multi-threaded neighbor list subroutines Created orthogonal box = (-30 -15 -15) to (30 15 15) 1 by 1 by 1 MPI processor grid Read molecule template h2omol: # LAMMPS Input File (License CC BY 4.0) 1 molecules 0 fragments 3 atoms with max type 8 2 bonds with max type 7 1 angles with max type 8 0 dihedrals with max type 0 0 impropers with max type 0 Created 2100 atoms using lattice units in orthogonal box = (-30 -15 -15) to (30 15 15) create_atoms CPU = 0.089 seconds 2100 atoms in group H2O CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28881149 estimated absolute RMS force accuracy = 0.0034563405 estimated relative force accuracy = 1.0408667e-05 KSpace vectors: actual max1d max3d = 3022 16 17968 kxmax kymax kzmax = 16 9 9 Generated 28 of 28 mixed pair_coeff terms from geometric mixing rule Last active /omp style is kspace_style ewald/omp Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 10 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut/coul/long/omp, perpetual attributes: half, newton on, omp pair build: half/bin/newton/omp stencil: half/bin/3d bin: standard Setting up cg style minimization ... Unit style : real Current step : 0 Per MPI rank memory allocation (min/avg/max) = 46.98 | 46.98 | 46.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 520342.85 0.13488644 520342.99 2656685.8 100 0 -6332.4642 411.42816 -5921.036 -1883.181 Loop time of 3.26787 on 8 procs for 100 steps with 2100 atoms 828.4% CPU use with 1 MPI tasks x 8 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 520342.987209895 -5911.52715167419 -5921.03599425549 Force two-norm initial, final = 3220164.1 123.08691 Force max component initial, final = 1654816.4 17.707104 Final line search alpha, max atom move = 0.0047101361 0.083402869 Iterations, force evaluations = 100 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45426 | 0.45426 | 0.45426 | 0.0 | 13.90 Bond | 0.011341 | 0.011341 | 0.011341 | 0.0 | 0.35 Kspace | 2.7182 | 2.7182 | 2.7182 | 0.0 | 83.18 Neigh | 0.022819 | 0.022819 | 0.022819 | 0.0 | 0.70 Comm | 0.02269 | 0.02269 | 0.02269 | 0.0 | 0.69 Output | 7.1712e-05 | 7.1712e-05 | 7.1712e-05 | 0.0 | 0.00 Modify | 0.017261 | 0.017261 | 0.017261 | 0.0 | 0.53 Other | | 0.02121 | | | 0.65 Nlocal: 2100 ave 2100 max 2100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7475 ave 7475 max 7475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 294918 ave 294918 max 294918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294918 Ave neighs/atom = 140.43714 Ave special neighs/atom = 2 Neighbor list builds = 5 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28881149 estimated absolute RMS force accuracy = 0.0034563405 estimated relative force accuracy = 1.0408667e-05 KSpace vectors: actual max1d max3d = 3022 16 17968 kxmax kymax kzmax = 16 9 9 Generated 28 of 28 mixed pair_coeff terms from geometric mixing rule Last active /omp style is kspace_style ewald/omp Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 45.85 | 45.85 | 45.85 Mbytes Step Temp TotEng Volume Density 0 0 -5921.036 54000 0.38779057 500 215.76434 -4747.1351 48135.544 0.43503593 1000 299.82607 -3501.1905 45284.898 0.46242107 1500 302.25121 -3698.8564 42381.486 0.49409997 2000 308.41484 -3686.3517 39946.687 0.52421597 2500 308.21826 -3893.5237 37780.604 0.55427095 3000 284.54314 -4118.6971 35880.276 0.58362681 3500 293.97162 -4162.3696 34188.346 0.61250962 4000 305.82622 -4250.5373 32071.046 0.65294693 4500 301.26491 -4294.6901 30604.796 0.68422907 5000 290.03163 -4390.3173 29117.557 0.71917746 5500 304.7594 -4322.6665 28071.594 0.74597443 6000 293.43589 -4477.4564 26818.778 0.78082198 6500 289.35982 -4528.2426 25570.763 0.81893101 7000 303.67178 -4542.0275 24705.847 0.84760063 7500 309.36508 -4591.2384 23991.65 0.87283248 8000 305.53771 -4619.0281 23102.03 0.90644377 8500 300.94684 -4753.4068 22729.038 0.92131883 9000 302.11244 -4738.684 22214.516 0.94265797 9500 294.78909 -4756.1734 22317.945 0.9382894 10000 294.27115 -4832.4117 22159.841 0.94498383 10500 304.08762 -4780.2907 22025.742 0.95073713 11000 300.1822 -4790.4161 22255.658 0.94091537 11500 310.53244 -4680.8386 21946.222 0.95418206 12000 312.39604 -4659.6508 22026.272 0.95071425 12500 286.06997 -4822.18 22004.751 0.95164409 13000 289.4427 -4887.0455 22090.345 0.94795671 13500 300.73963 -4824.2241 21724.385 0.9639256 14000 302.69578 -4713.3484 21991.936 0.95219862 14500 292.71073 -4842.1519 21816.403 0.95985993 15000 302.21849 -4764.9476 22048.535 0.94975429 Loop time of 234.705 on 8 procs for 15000 steps with 2100 atoms Performance: 5.522 ns/day, 4.346 hours/ns, 63.910 timesteps/s, 134.211 katom-step/s 802.5% CPU use with 1 MPI tasks x 8 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.142 | 59.142 | 59.142 | 0.0 | 25.20 Bond | 1.3105 | 1.3105 | 1.3105 | 0.0 | 0.56 Kspace | 146.93 | 146.93 | 146.93 | 0.0 | 62.60 Neigh | 7.8516 | 7.8516 | 7.8516 | 0.0 | 3.35 Comm | 2.7199 | 2.7199 | 2.7199 | 0.0 | 1.16 Output | 10.498 | 10.498 | 10.498 | 0.0 | 4.47 Modify | 5.9224 | 5.9224 | 5.9224 | 0.0 | 2.52 Other | | 0.3325 | | | 0.14 Nlocal: 2100 ave 2100 max 2100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11975 ave 11975 max 11975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 723058 ave 723058 max 723058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 723058 Ave neighs/atom = 344.31333 Ave special neighs/atom = 2 Neighbor list builds = 829 Dangerous builds = 0 System init for write_restart ... Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29646377 estimated absolute RMS force accuracy = 0.0038079275 estimated relative force accuracy = 1.1467461e-05 KSpace vectors: actual max1d max3d = 1398 12 7812 kxmax kymax kzmax = 12 7 7 Generated 28 of 28 mixed pair_coeff terms from geometric mixing rule Last active /omp style is kspace_style ewald/omp