LAMMPS (27 Jun 2024) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Created 2011-01-07 # General parameters variable sname index Si2H6 units electron newton on boundary f f f atom_style electron read_data data.${sname} read_data data.Si2H6 Reading data file ... orthogonal box = (-1000 -1000 -1000) to (1000 1000 1000) 1 by 2 by 2 MPI processor grid reading atoms ... 22 atoms read_data CPU = 0.001 seconds pair_style eff/cut 1000.0 ecp 1 Si pair_coeff * * compute energies all pair eff/cut variable eke equal c_energies[1] variable epauli equal c_energies[2] variable estatics equal c_energies[3] variable errestrain equal c_energies[4] comm_modify vel yes compute peratom all stress/atom NULL compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3] variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol) compute effTemp all temp/eff compute effPress all pressure effTemp thermo 2 thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain temp press v_press thermo_modify temp effTemp press effPress # Minimization min_style cg #dump 1 all xyz 2 ${sname}.min.xyz compute 1 all property/atom spin eradius erforce #dump 2 all custom 2 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3] min_modify line quadratic minimize 0 1.0e-5 1000 10000 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - EFF package: doi:10.1002/jcc.21637 @Article{Jaramillo-Botero11, author = {A. Jaramillo-Botero and J. Su and A. Qi and Goddard, III, W. A.}, title = {Large-Scale, Long-Term Nonadiabatic Electron Molecular Dynamics for Describing Material Properties and Phenomena in Extreme Environments}, journal = {J.~Comp.\ Chem.}, year = 2011, volume = 32, number = 3, pages = {497--512} } - Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 @Article{Gissinger24, author = {Jacob R. Gissinger, Ilia Nikiforov, Yaser Afshar, Brendon Waters, Moon-ki Choi, Daniel S. Karls, Alexander Stukowski, Wonpil Im, Hendrik Heinz, Axel Kohlmeyer, and Ellad B. Tadmor}, title = {Type Label Framework for Bonded Force Fields in LAMMPS}, journal = {J. Phys. Chem. B}, year = 2024, volume = 128, number = 13, pages = {3282–-3297} } CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 1002 ghost atom cutoff = 1002 binsize = 501, bins = 4 4 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eff/cut, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.113 | 6.113 | 6.113 Mbytes Step TotEng PotEng KinEng v_eke v_epauli v_estatics v_errestrain Temp Press v_press 0 -8.5010994 -8.5010994 0 5.4885963 1.6463577 -15.636053 0 0 3948.0425 3948.0425 2 -8.67691 -8.67691 0 5.5258385 1.589403 -15.792152 0 0 3880.1721 3880.1721 4 -8.848848 -8.848848 0 5.5663359 1.5311327 -15.946317 0 0 3788.6697 3788.6697 6 -9.0177692 -9.0177692 0 5.6106795 1.4710658 -16.099514 0 0 3671.1737 3671.1737 8 -9.185303 -9.185303 0 5.6598348 1.4083124 -16.25345 0 0 3523.4287 3523.4287 10 -9.3547798 -9.3547798 0 5.7155927 1.3410774 -16.41145 0 0 3336.9891 3336.9891 12 -9.5342746 -9.5342746 0 5.7820671 1.2650232 -16.581365 0 0 3091.6153 3091.6153 14 -9.753773 -9.753773 0 5.8743943 1.1639 -16.792067 0 0 2711.1247 2711.1247 16 -10.097143 -10.097143 0 6.0386279 0.98467639 -17.120448 0 0 1912.0559 1912.0559 18 -10.206415 -10.206415 0 6.0972556 0.92111471 -17.224785 0 0 1604.9272 1604.9272 20 -10.28471 -10.28471 0 6.1543746 0.86786676 -17.306951 0 0 1325.3681 1325.3681 22 -10.343227 -10.343227 0 6.2122367 0.82042286 -17.375887 0 0 1062.6534 1062.6534 24 -10.386164 -10.386164 0 6.2699963 0.77763016 -17.43379 0 0 820.84479 820.84479 26 -10.416263 -10.416263 0 6.3255676 0.73934069 -17.481171 0 0 608.7375 608.7375 28 -10.436521 -10.436521 0 6.3761026 0.70612619 -17.51875 0 0 434.68899 434.68899 30 -10.450247 -10.450247 0 6.4147546 0.68147364 -17.546475 0 0 302.62232 302.62232 32 -10.456683 -10.456683 0 6.416721 0.67361461 -17.547019 0 0 223.07929 223.07929 34 -10.458069 -10.458069 0 6.3974543 0.66990042 -17.525424 0 0 164.78914 164.78914 36 -10.458558 -10.458558 0 6.3763802 0.66472241 -17.49966 0 0 100.618 100.618 38 -10.459231 -10.459231 0 6.3293189 0.66038284 -17.448933 0 0 -3.1075375 -3.1075375 40 -10.459346 -10.459346 0 6.3132377 0.65807627 -17.43066 0 0 -29.981737 -29.981737 42 -10.459366 -10.459366 0 6.3179452 0.65719131 -17.434503 0 0 -45.500522 -45.500522 44 -10.459413 -10.459413 0 6.2985544 0.66239121 -17.420359 0 0 14.638842 14.638842 46 -10.459499 -10.459499 0 6.3129457 0.65696218 -17.429407 0 0 -46.926115 -46.926115 48 -10.459522 -10.459522 0 6.3120038 0.65909539 -17.430621 0 0 -27.058486 -27.058486 50 -10.459532 -10.459532 0 6.3113769 0.65958039 -17.430489 0 0 -16.067028 -16.067028 52 -10.459536 -10.459536 0 6.3181474 0.65939215 -17.437076 0 0 -15.311525 -15.311525 54 -10.459539 -10.459539 0 6.3204818 0.66055005 -17.440571 0 0 -0.1004938 -0.1004938 56 -10.459539 -10.459539 0 6.320264 0.6605463 -17.440349 0 0 -0.12138436 -0.12138436 58 -10.459539 -10.459539 0 6.3204128 0.66045741 -17.440409 0 0 -1.2175176 -1.2175176 60 -10.459539 -10.459539 0 6.3201688 0.66048114 -17.440189 0 0 -0.80979946 -0.80979946 62 -10.459539 -10.459539 0 6.3201369 0.6605348 -17.440211 0 0 -0.85945162 -0.85945162 64 -10.459539 -10.459539 0 6.3201036 0.66047761 -17.44012 0 0 -0.95534903 -0.95534903 66 -10.459539 -10.459539 0 6.3201475 0.66049137 -17.440178 0 0 -0.89220297 -0.89220297 68 -10.459539 -10.459539 0 6.3201605 0.6605388 -17.440238 0 0 -0.44631358 -0.44631358 70 -10.459539 -10.459539 0 6.3202978 0.66049413 -17.440331 0 0 -0.72919322 -0.72919322 72 -10.459539 -10.459539 0 6.3202928 0.66056005 -17.440392 0 0 -0.049401694 -0.049401694 74 -10.459539 -10.459539 0 6.3204368 0.66055883 -17.440535 0 0 -0.025056381 -0.025056381 76 -10.459539 -10.459539 0 6.3204403 0.66054902 -17.440528 0 0 -0.010774653 -0.010774653 78 -10.459539 -10.459539 0 6.3203876 0.66056716 -17.440494 0 0 0.087250755 0.087250755 80 -10.459539 -10.459539 0 6.3203944 0.66054525 -17.440479 0 0 -0.13822694 -0.13822694 82 -10.459539 -10.459539 0 6.3203511 0.66055332 -17.440443 0 0 -0.043784806 -0.043784806 84 -10.459539 -10.459539 0 6.32037 0.66054937 -17.440458 0 0 -0.10833935 -0.10833935 86 -10.459539 -10.459539 0 6.3203586 0.66055472 -17.440452 0 0 -0.047719128 -0.047719128 88 -10.459539 -10.459539 0 6.3203709 0.66055294 -17.440463 0 0 -0.055818341 -0.055818341 Loop time of 0.00213866 on 4 procs for 88 steps with 22 atoms 95.0% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -8.50109938620958 -10.4595390706543 -10.459539070672 Force two-norm initial, final = 3.2945156 4.7997573e-06 Force max component initial, final = 1.8019385 2.1386971e-06 Final line search alpha, max atom move = 1 2.1386971e-06 Iterations, force evaluations = 88 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.00027642 | 0.00052972 | 0.00096856 | 0.0 | 24.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035997 | 0.00081245 | 0.0010746 | 0.0 | 37.99 Output | 0.00037064 | 0.00039193 | 0.00045231 | 0.0 | 18.33 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004046 | | | 18.92 Nlocal: 5.5 ave 7 max 3 min Histogram: 1 0 0 0 0 0 0 2 0 1 Nghost: 16.5 ave 19 max 15 min Histogram: 1 0 2 0 0 0 0 0 0 1 Neighs: 57.75 ave 109 max 29 min Histogram: 1 1 0 1 0 0 0 0 0 1 Total # of neighbors = 231 Ave neighs/atom = 10.5 Neighbor list builds = 0 Dangerous builds = 0 #undump 1 #undump 2 Total wall time: 0:00:00