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 1 by 1 MPI processor grid reading atoms ... 105 atoms read_data CPU = 0.001 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) = 14.54 | 14.54 | 14.54 Mbytes Step PotEng c_q1 c_q2 c_q3 v_qtot 0 -10226.557 0.095633909 -0.15658753 -0.091167311 -2.8865799e-15 1 -10225.799 0.095650157 -0.15662321 -0.091171465 5.3290705e-15 2 -10223.656 0.095669727 -0.15666713 -0.091175264 -2.8865799e-15 3 -10220.276 0.095691262 -0.15671593 -0.09117887 4.6629367e-15 4 -10215.894 0.095714037 -0.15676816 -0.091181914 4.4408921e-16 5 -10210.804 0.095733939 -0.15681378 -0.091184589 -3.9968029e-15 6 -10205.342 0.09575102 -0.15685378 -0.091185835 -3.5527137e-15 7 -10199.848 0.095762356 -0.1568802 -0.091186815 2.220446e-15 8 -10194.646 0.095766731 -0.15689071 -0.091186805 -3.9968029e-15 9 -10190.016 0.095761083 -0.15687817 -0.091185537 -2.6645353e-15 10 -10186.168 0.095747444 -0.15684695 -0.091183644 -1.5543122e-15 Loop time of 0.013327 on 1 procs for 10 steps with 105 atoms Performance: 16.208 ns/day, 1.481 hours/ns, 750.359 timesteps/s, 78.788 katom-step/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010565 | 0.010565 | 0.010565 | 0.0 | 79.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.3272e-05 | 2.3272e-05 | 2.3272e-05 | 0.0 | 0.17 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 1.74 Modify | 0.0024913 | 0.0024913 | 0.0024913 | 0.0 | 18.69 Other | | 1.529e-05 | | | 0.11 Nlocal: 105 ave 105 max 105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 512 ave 512 max 512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3417 ave 3417 max 3417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3417 Ave neighs/atom = 32.542857 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00