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 6.41 Lattice spacing in x,y,z = 6.41 6.41 6.41 region simbox block 0 13 0 13 0 13 #lattice units create_box 1 simbox Created orthogonal box = (0 0 0) to (83.33 83.33 83.33) 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 (83.33 83.33 83.33) create_atoms CPU = 0.001 seconds mass 1 39.948 velocity all create ${temperature} 123456789 velocity all create 110.0 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 110.0 ${temperature} $(100.0*dt) fix 1 all nvt temp 110.0 110.0 $(100.0*dt) fix 1 all nvt temp 110.0 110.0 400 #equilibrate dump 1 all xyz 10000 ${out_path}/T=${temperature}_eq.xyz dump 1 all xyz 10000 out_tempseries/a=6.41/T=${temperature}_eq.xyz dump 1 all xyz 10000 out_tempseries/a=6.41/T=110.0_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 = 12 12 12 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) = 4.672 | 4.674 | 4.676 Mbytes --- keywords: ['Step', 'Temp', 'KinEng', 'PotEng', 'E_bond', 'E_angle', 'E_dihed', 'E_impro', 'E_vdwl', 'E_coul', 'E_long', 'Press', ] data: - [0, 110, 2881.1615700285, -9020.63265527709, 0, 0, 0, 0, -9020.63265527709, 0, 0, -913.103399766979, ] - [1000000, 109.370559032633, 2864.6750143396, -9297.31239721801, 0, 0, 0, 0, -9297.31239721801, 0, 0, -17.4813116863741, ] ... Loop time of 6058.02 on 16 procs for 1000000 steps with 8788 atoms Performance: 57.048 ns/day, 0.421 hours/ns, 165.070 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 | 1155.5 | 3284.7 | 5541.3 |3609.8 | 54.22 Neigh | 17.203 | 48.726 | 80.867 | 442.8 | 0.80 Comm | 394.22 | 2651.4 | 4820.2 |4076.6 | 43.77 Output | 0.31157 | 0.33291 | 0.35345 | 2.2 | 0.01 Modify | 26.124 | 65.955 | 133.1 | 497.7 | 1.09 Other | | 6.868 | | | 0.11 Nlocal: 549.25 ave 908 max 202 min Histogram: 7 1 0 0 0 0 0 0 2 6 Nghost: 3063.94 ave 3466 max 2636 min Histogram: 4 1 3 0 0 0 0 0 3 5 Neighs: 73761.2 ave 130046 max 21182 min Histogram: 7 1 0 0 0 0 0 0 4 4 Total # of neighbors = 1180180 Ave neighs/atom = 134.29449 Neighbor list builds = 27683 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=6.41/T=${temperature}_run.xyz dump 2 all xyz 5000 out_tempseries/a=6.41/T=110.0_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) = 5.776 | 6.277 | 6.598 Mbytes --- keywords: ['Step', 'Temp', 'KinEng', 'PotEng', 'E_bond', 'E_angle', 'E_dihed', 'E_impro', 'E_vdwl', 'E_coul', 'E_long', 'Press', ] data: - [1000000, 109.370559032633, 2864.6750143396, -9297.3123972181, 0, 0, 0, 0, -9297.3123972181, 0, 0, -17.481311686374, ] - [1001000, 109.828665582706, 2876.67391422187, -9249.49543872923, 0, 0, 0, 0, -9249.49543872923, 0, 0, -15.0548940199035, ] - [1002000, 109.46315699325, 2867.10037511772, -9236.67260672891, 0, 0, 0, 0, -9236.67260672891, 0, 0, -26.2030312413246, ] - [1003000, 109.452200360532, 2866.81339485295, -9264.59919748317, 0, 0, 0, 0, -9264.59919748317, 0, 0, -31.4763925691113, ] - [1004000, 110.520655218348, 2894.79876826794, -9297.5042410305, 0, 0, 0, 0, -9297.5042410305, 0, 0, -30.3287735068973, ] - [1005000, 109.313633606153, 2863.18400205658, -9313.34341331153, 0, 0, 0, 0, -9313.34341331153, 0, 0, -18.4426439322655, ] - [1006000, 109.867524771045, 2877.69172876808, -9271.13501992947, 0, 0, 0, 0, -9271.13501992947, 0, 0, -11.4254950729308, ] - [1007000, 109.242275079679, 2861.31495256411, -9286.89730979815, 0, 0, 0, 0, -9286.89730979815, 0, 0, -18.15390918825, ] - [1008000, 109.686225359951, 2872.94306607797, -9269.55851170882, 0, 0, 0, 0, -9269.55851170882, 0, 0, -24.2342874503829, ] - [1009000, 108.008771991185, 2829.00657351794, -9287.01613637068, 0, 0, 0, 0, -9287.01613637068, 0, 0, -21.7908164781302, ] - [1010000, 110.954915337099, 2906.17307340922, -9252.9426505171, 0, 0, 0, 0, -9252.9426505171, 0, 0, -14.6141581238714, ] - [1011000, 110.151147569281, 2885.1204842832, -9277.53759828847, 0, 0, 0, 0, -9277.53759828847, 0, 0, -23.6407540105508, ] - [1012000, 110.413027982444, 2891.97975503181, -9293.19119263948, 0, 0, 0, 0, -9293.19119263948, 0, 0, -19.7604893809247, ] - [1013000, 111.106040164505, 2910.13139200015, -9313.21520073001, 0, 0, 0, 0, -9313.21520073001, 0, 0, -10.169469934348, ] - [1014000, 111.009985572968, 2907.61549383867, -9278.36092245745, 0, 0, 0, 0, -9278.36092245745, 0, 0, -9.49500062631644, ] - [1015000, 108.509000203683, 2842.10873990061, -9323.08562203559, 0, 0, 0, 0, -9323.08562203559, 0, 0, -21.9175644287257, ] - [1016000, 110.193405973057, 2886.22733236473, -9302.08732452773, 0, 0, 0, 0, -9302.08732452773, 0, 0, -25.7714743227109, ] - [1017000, 110.094950008008, 2883.64853652074, -9257.42933516797, 0, 0, 0, 0, -9257.42933516797, 0, 0, -19.9377749319628, ] - 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Loop time of 11932.1 on 16 procs for 2000000 steps with 8788 atoms Performance: 57.928 ns/day, 0.414 hours/ns, 167.616 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 | 2482.5 | 6599.9 | 11039 |4966.1 | 55.31 Neigh | 36.383 | 97.671 | 159.7 | 611.6 | 0.82 Comm | 633.42 | 5086.4 | 9283.5 |5740.8 | 42.63 Output | 3.8376 | 3.8392 | 3.8466 | 0.1 | 0.03 Modify | 44.48 | 130.81 | 275.94 | 745.2 | 1.10 Other | | 13.39 | | | 0.11 Nlocal: 549.25 ave 866 max 188 min Histogram: 4 4 0 0 0 0 0 0 1 7 Nghost: 3066.88 ave 3522 max 2616 min Histogram: 3 3 2 0 0 0 0 2 3 3 Neighs: 73451.5 ave 121855 max 19967 min Histogram: 4 4 0 0 0 0 0 0 1 7 Total # of neighbors = 1175224 Ave neighs/atom = 133.73054 Neighbor list builds = 55319 Dangerous builds = 0 Total wall time: 4:59:50