LAMMPS (5 Oct 2016) # This example demonstrates the use of various fix qeq variants with # that defines and uses charges, in this case pair_style buck/coul/long units metal atom_style charge read_data data.aC orthogonal box = (0 0 0) to (25.1583 25.1583 28.0203) 1 by 2 by 2 MPI processor grid reading atoms ... 1200 atoms replicate 2 2 2 orthogonal box = (0 0 0) to (50.3166 50.3166 56.0405) 1 by 2 by 2 MPI processor grid 9600 atoms pair_style buck/coul/long 12.0 pair_coeff 2 2 1388.77 .3623188 175.0 pair_coeff 1 2 18003 .2052124 133.5381 pair_coeff 1 1 0 .1 0 kspace_style ewald 1e-6 neighbor 1.0 bin neigh_modify delay 0 every 1 check yes group type1 type 1 3200 atoms in group type1 compute charge1 type1 property/atom q compute q1 type1 reduce ave c_charge1 group type2 type 2 6400 atoms in group type2 compute charge2 type2 property/atom q compute q2 type2 reduce ave c_charge2 variable qtot equal count(type1)*c_q1+count(type2)*c_q2 thermo_style custom step pe c_q1 c_q2 v_qtot spcpu thermo 10 timestep 0.0001 velocity all create 300.0 1281937 fix 1 all nve #fix 2 all qeq/point 1 10 1.0e-6 100 param.qeq2 #fix 2 all qeq/shielded 1 10 1.0e-6 100 param.qeq2 #fix 2 all qeq/slater 1 10 1.0e-6 100 param.qeq2 #fix 2 all qeq/dynamic 1 10 1.0e-4 100 param.qeq2 fix 2 all qeq/fire 1 10 1.0e-4 100 param.qeq2 run 100 Ewald initialization ... WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316) G vector (1/distance) = 0.305064 estimated absolute RMS force accuracy = 2.07629e-05 estimated relative force accuracy = 1.44191e-06 KSpace vectors: actual max1d max3d = 13556 20 34460 kxmax kymax kzmax = 18 18 20 Neighbor list info ... 2 neighbor list requests update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13 ghost atom cutoff = 13 binsize = 6.5 -> bins = 8 8 9 Memory usage per processor = 46.867 Mbytes Step PotEng c_q1 c_q2 v_qtot S/CPU 0 -27457.215 0.85227886 -0.42613943 2.1373125e-11 0 10 -27626.057 0.85486228 -0.42743114 3.0468073e-11 2.561772 20 -27975.085 0.85968531 -0.42984266 9.777068e-11 2.1470405 30 -28552.627 0.86755661 -0.4337783 1.2823875e-10 2.0585052 40 -29133.643 0.87426387 -0.43713193 1.5506885e-10 2.0319632 50 -29697.01 0.8794039 -0.43970195 2.1873348e-10 2.0350244 60 -30342 0.88478594 -0.44239297 1.891749e-10 2.0793976 70 -31081.139 0.89069733 -0.44534866 1.4688339e-10 2.1759002 80 -31792.732 0.89506635 -0.44753317 1.4142643e-10 2.3320978 90 -32424.752 0.89714841 -0.44857421 9.9134922e-11 2.2673305 100 -32998.353 0.89755721 -0.44877861 1.5097612e-10 2.3389389 Loop time of 45.6331 on 4 procs for 100 steps with 9600 atoms Performance: 0.019 ns/day, 1267.586 hours/ns, 2.191 timesteps/s 99.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8297 | 3.8983 | 3.938 | 2.1 | 8.54 Kspace | 24.434 | 24.579 | 24.78 | 2.9 | 53.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078239 | 0.31795 | 0.53069 | 30.8 | 0.70 Output | 0.00097322 | 0.0010365 | 0.0011294 | 0.2 | 0.00 Modify | 16.831 | 16.832 | 16.832 | 0.0 | 36.88 Other | | 0.005259 | | | 0.01 Nlocal: 2400 ave 2400 max 2400 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 11550 ave 11550 max 11550 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 735200 ave 740758 max 729642 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 2940800 Ave neighs/atom = 306.333 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:46