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 1 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) = 4.461 | 4.461 | 4.461 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 0.276735 on 1 procs for 100 steps with 500 atoms print 'QM eng = $(f_2/atoms)' QM eng = -5.7579933325734575789 print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' QM virial = -0.41840219542566597921 -0.48020228608206266818 -0.33571704057969975477 -0.43928725961523629184 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 0.276667 on 1 procs for 100 steps with 500 atoms print 'QM eng = $(f_2/atoms)' QM eng = -5.7528640103266583949 print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' QM virial = -0.40524505957306500292 -0.515245777483180456 -0.27940441114041408843 -0.42108499009560135251 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 0.278602 on 1 procs for 100 steps with 500 atoms Performance: 155060.058 tau/day, 358.935 timesteps/s 26.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049067 | 0.049067 | 0.049067 | 0.0 | 17.61 Neigh | 0.01894 | 0.01894 | 0.01894 | 0.0 | 6.80 Comm | 0.0026936 | 0.0026936 | 0.0026936 | 0.0 | 0.97 Output | 0.002919 | 0.002919 | 0.002919 | 0.0 | 1.05 Modify | 0.20406 | 0.20406 | 0.20406 | 0.0 | 73.24 Other | | 0.0009253 | | | 0.33 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1898 ave 1898 max 1898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18744 ave 18744 max 18744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18744 Ave neighs/atom = 37.488 Neighbor list builds = 31 Dangerous builds = 0 print 'QM eng = $(f_2/atoms)' QM eng = -5.7527974697327088904 print 'QM virial = $(v_evirial) $(f_2[1]) $(f_2[2]) $(f_2[3])' QM virial = -0.41843911315518900196 -0.24280603320322050043 -0.4218915869116203754 -0.59061971935072643536 Total wall time: 0:00:01