LAMMPS (2 Jun 2022) # 3d Lennard-Jones melt - MDI driver script units lj atom_style atomic read_data data.snapshot Reading data file ... orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981) 1 by 1 by 3 MPI processor grid reading atoms ... 500 atoms reading velocities ... 500 velocities read_data CPU = 0.004 seconds velocity all create 1.44 87287 loop geom pair_style lj/cut 2.5 pair_coeff 1 1 1.0 1.0 2.5 neighbor 0.3 bin neigh_modify delay 0 every 1 check yes fix 1 all nve fix 2 all mdi/qm add no every 100 virial yes compute 1 all pressure NULL virial variable evirial equal (f_2[1]+f_2[2]+f_2[3])/3 thermo_style custom step temp pe c_1 c_1[1] c_1[2] c_1[3] thermo 100 dump 1 all custom 100 dump.snapshot.driver id type x y z f_2[1] f_2[2] f_2[3] dump_modify 1 sort id run 300 pre no post no every 100 "print 'QM eng = $(f_2/atoms)'" "print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])'" Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2.8 ghost atom cutoff = 2.8 binsize = 1.4, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/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) = 4.417 | 4.422 | 4.425 Mbytes Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] 0 1.44 -6.7733681 -6.2353173 -6.2353173 -6.2353173 -6.2353173 100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726 Loop time of 0.0242313 on 3 procs for 100 steps with 500 atoms print 'QM eng = $(f_2/atoms)' QM eng = -5.7579933325734558025 print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' QM virial = -0.41840219542566797761 -0.4802022860820577832 -0.33571704057970208623 -0.43928725961524273114 Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] 100 0.75627629 -5.7579933 -0.4184022 -0.48020229 -0.33571704 -0.43928726 200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499 Loop time of 0.0269411 on 3 procs for 100 steps with 500 atoms print 'QM eng = $(f_2/atoms)' QM eng = -5.752864010326673494 print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' QM virial = -0.40524505957305401171 -0.51524577748319133619 -0.27940441114042008364 -0.4210849900955495051 Step Temp PotEng c_1 c_1[1] c_1[2] c_1[3] 200 0.75199164 -5.752864 -0.40524506 -0.51524578 -0.27940441 -0.42108499 300 0.75219392 -5.7527975 -0.41843911 -0.24280603 -0.42189159 -0.59061972 Loop time of 0.022648 on 3 procs for 100 steps with 500 atoms Performance: 1907449.463 tau/day, 4415.392 timesteps/s 100.0% CPU use with 3 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0091419 | 0.010422 | 0.011089 | 0.9 | 46.02 Neigh | 0.0036491 | 0.0040749 | 0.0043554 | 0.5 | 17.99 Comm | 0.004713 | 0.0056035 | 0.0073471 | 1.6 | 24.74 Output | 0.00062782 | 0.00063348 | 0.00064461 | 0.0 | 2.80 Modify | 0.0013385 | 0.0013655 | 0.0013943 | 0.1 | 6.03 Other | | 0.0005485 | | | 2.42 Nlocal: 166.667 ave 175 max 157 min Histogram: 1 0 0 0 0 0 1 0 0 1 Nghost: 1254.33 ave 1264 max 1246 min Histogram: 1 0 0 1 0 0 0 0 0 1 Neighs: 6248 ave 6632 max 5774 min Histogram: 1 0 0 0 0 0 1 0 0 1 Total # of neighbors = 18744 Ave neighs/atom = 37.488 Neighbor list builds = 31 Dangerous builds = 0 print 'QM eng = $(f_2/atoms)' QM eng = -5.752797469732716884 print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' QM virial = -0.41843911315521897798 -0.24280603320323970729 -0.42189158691169792448 -0.590619719350719663 Total wall time: 0:00:00