LAMMPS (21 Nov 2023) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # This example demonstrates the use of various fix qeq variants with pair reaxff # You can comment in/out various versions below # # 1) Fix qeq/shielded generates the same results compared to fix qeq/reax when # used with pair_style reaxff, provided that the QEq parameters are the same. # # 2) Fix qeq/point and fix qeq/dynamic generate comparable results provided that # the QEq parameters are the same. These two styles can also be used with # pair_style reaxff. units real atom_style charge read_data data.CHO Reading data file ... orthogonal box = (0 0 0) to (25 25 25) 1 by 2 by 2 MPI processor grid reading atoms ... 105 atoms read_data CPU = 0.000 seconds pair_style reaxff NULL checkqeq no pair_coeff * * ffield.reax.cho H C O Reading potential file ffield.reax.cho with DATE: 2011-02-18 neighbor 1 bin neigh_modify every 1 delay 0 check yes group type1 type 1 60 atoms in group type1 compute charge1 type1 property/atom q compute q1 type1 reduce ave c_charge1 group type2 type 2 25 atoms in group type2 compute charge2 type2 property/atom q compute q2 type2 reduce ave c_charge2 group type3 type 3 20 atoms in group type3 compute charge3 type3 property/atom q compute q3 type3 reduce ave c_charge3 variable qtot equal count(type1)*c_q1+count(type2)*c_q2+count(type3)*c_q3 thermo_style custom step pe c_q1 c_q2 c_q3 v_qtot thermo 1 velocity all create 300.0 1281937 fix 1 all nve fix 2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq.reax #fix 2 all qeq/shielded 1 10.0 1e-6 400 param.qeq1 #fix 2 all qeq/point 1 10.0 1e-6 400 param.qeq1 #fix 2 all qeq/dynamic 1 10.0 1e-3 100 param.qeq1 timestep 0.25 run 10 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - pair reaxff command: doi:10.1016/j.parco.2011.08.005 @Article{Aktulga12, author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, journal = {Parallel Computing}, year = 2012, volume = 38, number = {4--5}, pages = {245--259} } - fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005 @Article{Aktulga12, author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama}, title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques}, journal = {Parallel Computing}, year = 2012, volume = 38, pages = {245--259} } CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11 ghost atom cutoff = 11 binsize = 5.5, bins = 5 5 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reaxff, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: full/ghost/bin/3d bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 9.845 | 10.57 | 11.28 Mbytes Step PotEng c_q1 c_q2 c_q3 v_qtot 0 -10226.557 0.095633904 -0.15658758 -0.091167237 -8.8817842e-16 1 -10225.799 0.095650278 -0.1566235 -0.091171458 -1.7763568e-15 2 -10223.656 0.095669806 -0.15666728 -0.091175321 0 3 -10220.276 0.095691215 -0.15671588 -0.091178792 1.7763568e-15 4 -10215.894 0.09571392 -0.15676795 -0.091181826 1.7763568e-15 5 -10210.804 0.095734058 -0.15681436 -0.091184227 1.3322676e-15 6 -10205.342 0.095751113 -0.15685409 -0.091185731 -4.4408921e-16 7 -10199.848 0.095762524 -0.15688062 -0.091186803 -1.3322676e-15 8 -10194.646 0.095766647 -0.15689045 -0.091186875 2.8865799e-15 9 -10190.016 0.095760978 -0.15687772 -0.09118579 -4.4408921e-16 10 -10186.168 0.095747037 -0.15684594 -0.091183687 -1.5543122e-15 Loop time of 0.00732332 on 4 procs for 10 steps with 105 atoms Performance: 29.495 ns/day, 0.814 hours/ns, 1365.500 timesteps/s, 143.378 katom-step/s 99.2% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0033186 | 0.0038166 | 0.0041063 | 0.5 | 52.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002671 | 0.00057126 | 0.0010608 | 0.0 | 7.80 Output | 0.00019157 | 0.0002237 | 0.00028058 | 0.0 | 3.05 Modify | 0.0026446 | 0.0026528 | 0.0026604 | 0.0 | 36.22 Other | | 5.9e-05 | | | 0.81 Nlocal: 26.25 ave 35 max 15 min Histogram: 1 0 0 1 0 0 0 0 0 2 Nghost: 300 ave 357 max 239 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 1025.25 ave 1468 max 405 min Histogram: 1 0 0 0 1 0 0 0 0 2 Total # of neighbors = 4101 Ave neighs/atom = 39.057143 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00