LAMMPS (10 Feb 2021) # two LJ particles units real boundary p p p atom_style charge pair_style lj/cut/coul/long/soft 1.0 0.0 0.0 12.0 12.0 region box block -15.0 15.0 -15.0 15.0 -15.0 15.0 create_box 2 box Created orthogonal box = (-15.000000 -15.000000 -15.000000) to (15.000000 15.000000 15.000000) 1 by 1 by 1 MPI processor grid # just two atoms... #create_atoms 1 single 0.0 0.0 0.0 ## create_atoms 2 single 3.36738 0.0 0.0 #create_atoms 2 single 6.0 0.0 0.0 # ...or a few on a lattice lattice bcc 5.0 Lattice spacing in x,y,z = 5.0000000 5.0000000 5.0000000 create_atoms 1 box basis 1 1 basis 2 2 Created 432 atoms create_atoms CPU = 0.000 seconds mass 1 12.011 mass 2 12.011 pair_coeff 1 1 0.1 3.0 1.0 pair_coeff 1 2 0.1 3.0 1.0 pair_coeff 2 2 0.1 3.0 1.0 set type 1 charge 0.1 Setting atom values ... 216 settings made for charge set type 2 charge -0.1 Setting atom values ... 216 settings made for charge kspace_style pppm 1.0e-5 timestep 2.0 velocity all create 300.0 12345 fix INTEG all nvt temp 300.0 300.0 $(100.0*dt) fix INTEG all nvt temp 300.0 300.0 200 variable lam equal ramp(1.0,0.0) variable q1 equal 0.1*v_lam variable q2 equal -0.1*v_lam fix ADAPT all adapt/fep 200 pair lj/cut/coul/long/soft lambda * * v_lam atom charge 1 v_q1 atom charge 2 v_q2 thermo_style custom step etotal ke pe epair evdwl ecoul elong temp press v_lam v_q1 v_q2 thermo 200 #dump TRAJ all custom 20 dump.lammpstrj id type element xu yu zu #dump_modify TRAJ element C N run 2000 PPPM initialization ... using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339) G vector (1/distance) = 0.18385633 grid = 8 8 8 stencil order = 5 estimated absolute RMS force accuracy = 0.0026371085 estimated relative force accuracy = 7.9415739e-06 using double precision FFTW3 3d grid and FFT values/proc = 2197 512 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut/coul/long/soft, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 3.832 | 3.832 | 3.832 Mbytes Step TotEng KinEng PotEng E_pair E_vdwl E_coul E_long Temp Press v_lam v_q1 v_q2 0 -12.26816 385.41874 -397.6869 -397.6869 -104.94426 -143.9636 -148.77903 300 -85.376499 1 0.1 -0.1 200 100.16354 367.45985 -267.29631 -267.29631 -81.614062 -73.094016 -112.58823 286.02127 773.38887 0.9 0.09 -0.09 400 212.21213 408.60204 -196.38992 -196.38992 -61.139783 -47.980995 -87.269141 318.04529 999.04315 0.8 0.08 -0.08 600 236.48535 384.11175 -147.6264 -147.6264 -50.471465 -30.008006 -67.146932 298.98267 991.19571 0.7 0.07 -0.07 800 296.13924 393.67656 -97.537322 -97.537322 -35.286021 -14.501948 -47.749352 306.42767 1072.3208 0.6 0.06 -0.06 1000 321.41212 388.66588 -67.253761 -67.253761 -27.633917 -7.5804948 -32.03935 302.52749 1042.921 0.5 0.05 -0.05 1200 361.76959 401.68937 -39.919779 -39.919779 -18.818919 -2.1433883 -18.957472 312.66464 1024.5985 0.4 0.04 -0.04 1400 378.95801 397.71207 -18.754062 -18.754062 -8.3450648 -0.50003204 -9.9089656 309.56881 1009.4706 0.3 0.03 -0.03 1600 377.85273 381.94383 -4.0910985 -4.0910985 -0.39457825 -0.054299578 -3.6422206 297.29522 937.1911 0.2 0.02 -0.02 1800 395.79855 387.74178 8.0567724 8.0567724 8.9308992 -0.0096463334 -0.8644804 301.8082 905.24994 0.1 0.01 -0.01 WARNING: Using kspace solver on system with no charge (src/lammps/src/kspace.cpp:311) 2000 395.41984 395.41984 0 0 0 0 0 307.7846 669.46448 0 0 -0 Loop time of 2.57067 on 1 procs for 2000 steps with 432 atoms Performance: 134.439 ns/day, 0.179 hours/ns, 778.006 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.11 | 2.11 | 2.11 | 0.0 | 82.08 Kspace | 0.34475 | 0.34475 | 0.34475 | 0.0 | 13.41 Neigh | 0.074478 | 0.074478 | 0.074478 | 0.0 | 2.90 Comm | 0.023527 | 0.023527 | 0.023527 | 0.0 | 0.92 Output | 0.000318 | 0.000318 | 0.000318 | 0.0 | 0.01 Modify | 0.012899 | 0.012899 | 0.012899 | 0.0 | 0.50 Other | | 0.004675 | | | 0.18 Nlocal: 432.000 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2702.00 ave 2702 max 2702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39560.0 ave 39560 max 39560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39560 Ave neighs/atom = 91.574074 Neighbor list builds = 66 Dangerous builds = 0 #write_data data.*.lmp Total wall time: 0:00:02