LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99) using 1 OpenMP thread(s) per MPI task variable sname index h2bulk units electron newton on boundary p p p atom_style electron read_data data.${sname} read_data data.h2bulk Reading data file ... orthogonal box = (0 0 0) to (61.255694 61.255694 61.255694) 1 by 2 by 2 MPI processor grid reading atoms ... 13718 atoms read_data CPU = 0.036 seconds pair_style eff/cut 30.627847 pair_coeff * * neigh_modify one 10000 page 100000 comm_modify vel yes compute effTemp all temp/eff thermo 10 thermo_style custom step pe temp press thermo_modify temp effTemp # structure minimization min_style cg minimize 0 1.0e-4 10 10 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 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 10000, page size: 100000 master list distance cutoff = 32.627847 ghost atom cutoff = 32.627847 binsize = 16.313924, 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) = 86.33 | 92.54 | 98.55 Mbytes Step PotEng Temp Press 0 -2871.4801 0 2.8596879e+10 10 -2882.3401 0 2.1869586e+10 Loop time of 11.6123 on 4 procs for 10 steps with 13718 atoms 100.0% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -2871.48013813359 -2881.24844591398 -2882.34005034714 Force two-norm initial, final = 5.4264823 1.3218657 Force max component initial, final = 0.21424475 0.025681865 Final line search alpha, max atom move = 0.4402147 0.011305535 Iterations, force evaluations = 10 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2083 | 10.221 | 11.528 | 31.2 | 88.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07895 | 1.3856 | 2.3982 | 84.8 | 11.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005564 | | | 0.05 Nlocal: 3429.5 ave 3800 max 3078 min Histogram: 1 0 0 0 2 0 0 0 0 1 Nghost: 65600.5 ave 67122 max 64060 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 1.49352e+07 ave 1.64494e+07 max 1.33918e+07 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 59740807 Ave neighs/atom = 4354.9211 Neighbor list builds = 0 Dangerous builds = 0 timestep 0.001 velocity all create 20000.0 4928459 rot yes mom yes dist gaussian # nve fix 1 all nve/eff #fix 2 all imd 8888 trate 1 unwrap on nowait on compute peatom all pe/atom compute keatom all ke/atom/eff dump 2 all xyz 1000 ${sname}.nve.xyz dump 2 all xyz 1000 h2bulk.nve.xyz compute 1 all property/atom spin eradius dump 3 all custom 1000 ${sname}.nve.lammpstrj id type x y z c_1[1] c_1[2] c_peatom c_keatom dump 3 all custom 1000 h2bulk.nve.lammpstrj id type x y z c_1[1] c_1[2] c_peatom c_keatom run 10 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 82.52 | 87.21 | 91.69 Mbytes Step PotEng Temp Press 10 -2882.3401 40002.916 1.3307606e+11 20 -2882.2908 40001.405 1.3306905e+11 Loop time of 9.25154 on 4 procs for 10 steps with 13718 atoms Performance: 93.390 fs/day, 0.257 hours/fs, 1.081 timesteps/s, 14.828 katom-step/s 100.0% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2948 | 8.675 | 8.9946 | 10.1 | 93.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2531 | 0.57292 | 0.9531 | 39.5 | 6.19 Output | 3.7757e-05 | 5.7819e-05 | 7.5679e-05 | 0.0 | 0.00 Modify | 0.0005098 | 0.0005357 | 0.00055895 | 0.0 | 0.01 Other | | 0.002988 | | | 0.03 Nlocal: 3429.5 ave 3610 max 3249 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 65600.5 ave 66951 max 64250 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 1.49409e+07 ave 1.56765e+07 max 1.41457e+07 min Histogram: 1 0 0 1 0 0 1 0 0 1 Total # of neighbors = 59763523 Ave neighs/atom = 4356.577 Neighbor list builds = 0 Dangerous builds = 0 unfix 1 #unfix 2 undump 2 undump 3 Total wall time: 0:00:23