LAMMPS (23 Jun 2022 - Update 1) using 1 OpenMP thread(s) per MPI task units real dimension 3 boundary p p p atom_style atomic variable n_steps_eq equal "1000000" variable n_steps_run equal "2000000" variable sigma equal "3.405" variable gauss_cutoff equal ${sigma}*3.5 variable gauss_cutoff equal 3.405*3.5 #gc2 variable a1 equal "−7.00000000" WARNING: Detected non-ASCII characters in input. Will try to continue by replacing with ASCII equivalents where known. (src/input.cpp:436) variable b1 equal "0.23052427" variable a2 equal "1.98153107" variable b2 equal "0.10797192" lattice fcc ${lattice_const} lattice fcc 8.07 Lattice spacing in x,y,z = 8.07 8.07 8.07 region simbox block 0 13 0 13 0 13 #lattice units create_box 1 simbox Created orthogonal box = (0 0 0) to (104.91 104.91 104.91) 2 by 2 by 4 MPI processor grid create_atoms 1 box Created 8788 atoms using lattice units in orthogonal box = (0 0 0) to (104.91 104.91 104.91) create_atoms CPU = 0.001 seconds mass 1 39.948 velocity all create ${temperature} 123456789 velocity all create 200.0 123456789 pair_style hybrid/overlay gauss ${gauss_cutoff} gauss ${gauss_cutoff} pair_style hybrid/overlay gauss 11.9175 gauss ${gauss_cutoff} pair_style hybrid/overlay gauss 11.9175 gauss 11.9175 pair_coeff 1 1 gauss 1 ${a1} ${b1} pair_coeff 1 1 gauss 1 -7 ${b1} pair_coeff 1 1 gauss 1 -7 0.23052427 pair_coeff 1 1 gauss 2 ${a2} ${b2} pair_coeff 1 1 gauss 2 1.98153107 ${b2} pair_coeff 1 1 gauss 2 1.98153107 0.10797192 timestep 4 #compute force all property/atom fx fy fz fix 1 all nvt temp ${temperature} ${temperature} $(100.0*dt) fix 1 all nvt temp 200.0 ${temperature} $(100.0*dt) fix 1 all nvt temp 200.0 200.0 $(100.0*dt) fix 1 all nvt temp 200.0 200.0 400 #equilibrate dump 1 all xyz 10000 ${out_path}/T=${temperature}_eq.xyz dump 1 all xyz 10000 out_tempseries/a=8.07/T=${temperature}_eq.xyz dump 1 all xyz 10000 out_tempseries/a=8.07/T=200.0_eq.xyz thermo_style yaml thermo ${n_steps_eq} thermo 1000000 run ${n_steps_eq} run 1000000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.9175 ghost atom cutoff = 13.9175 binsize = 6.95875, bins = 16 16 16 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair gauss, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair gauss, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.615 | 4.616 Mbytes --- keywords: ['Step', 'Temp', 'KinEng', 'PotEng', 'E_bond', 'E_angle', 'E_dihed', 'E_impro', 'E_vdwl', 'E_coul', 'E_long', 'Press', ] data: - [0, 200, 5238.47558187, -2954.36983433043, 0, 0, 0, 0, -2954.36983433043, 0, 0, -179.746483307869, ] - [1000000, 201.180448524208, 5269.39433571859, -3555.16056218282, 0, 0, 0, 0, -3555.16056218282, 0, 0, 95.1389515802467, ] ... Loop time of 1720.08 on 16 procs for 1000000 steps with 8788 atoms Performance: 200.921 ns/day, 0.119 hours/ns, 581.370 timesteps/s 100.0% CPU use with 16 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1047.2 | 1128.8 | 1226.4 | 141.1 | 65.63 Neigh | 28.74 | 30.384 | 32.276 | 16.3 | 1.77 Comm | 395.95 | 498.59 | 586.47 | 237.9 | 28.99 Output | 0.31086 | 0.33053 | 0.35029 | 2.1 | 0.02 Modify | 27.662 | 57.083 | 89.678 | 273.4 | 3.32 Other | | 4.874 | | | 0.28 Nlocal: 549.25 ave 677 max 473 min Histogram: 3 1 2 3 4 0 1 1 0 1 Nghost: 2104.31 ave 2241 max 1979 min Histogram: 1 0 2 5 1 3 1 0 2 1 Neighs: 24588.6 ave 34034 max 18347 min Histogram: 3 1 1 4 1 2 2 1 0 1 Total # of neighbors = 393418 Ave neighs/atom = 44.767638 Neighbor list builds = 37488 Dangerous builds = 0 #mdrun #compute srdf all rdf 80 1 1 #fix myfix1 all ave/time 100 5000 ${n_steps_run} c_srdf[1] c_srdf[2] c_srdf[3] file ${out_path}/rdf_T=${temperature}.txt mode vector dump 2 all xyz 5000 ${out_path}/T=${temperature}_run.xyz dump 2 all xyz 5000 out_tempseries/a=8.07/T=${temperature}_run.xyz dump 2 all xyz 5000 out_tempseries/a=8.07/T=200.0_run.xyz thermo_style yaml thermo 1000 run ${n_steps_run} run 2000000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 5.7 | 5.705 | 5.723 Mbytes --- keywords: ['Step', 'Temp', 'KinEng', 'PotEng', 'E_bond', 'E_angle', 'E_dihed', 'E_impro', 'E_vdwl', 'E_coul', 'E_long', 'Press', ] data: - 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Loop time of 3378.33 on 16 procs for 2000000 steps with 8788 atoms Performance: 204.598 ns/day, 0.117 hours/ns, 592.009 timesteps/s 100.0% CPU use with 16 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2135.2 | 2251.4 | 2320.4 | 89.3 | 66.64 Neigh | 58.467 | 60.396 | 61.733 | 11.1 | 1.79 Comm | 891.03 | 948.54 | 1045.6 | 117.0 | 28.08 Output | 1.0358 | 1.0363 | 1.0418 | 0.1 | 0.03 Modify | 89.377 | 107.66 | 130.06 | 136.1 | 3.19 Other | | 9.327 | | | 0.28 Nlocal: 549.25 ave 639 max 462 min Histogram: 1 3 2 0 2 1 2 2 0 3 Nghost: 2134.5 ave 2270 max 1988 min Histogram: 1 3 1 2 2 1 0 2 0 4 Neighs: 24745.4 ave 32190 max 18383 min Histogram: 3 2 1 1 2 2 0 1 2 2 Total # of neighbors = 395926 Ave neighs/atom = 45.053027 Neighbor list builds = 74878 Dangerous builds = 0 Total wall time: 1:24:59