120 lines
5.7 KiB
Groff
120 lines
5.7 KiB
Groff
LAMMPS (8 Apr 2021)
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using 1 OpenMP thread(s) per MPI task
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##### dynamics of non-interacting point particles in 2D #####
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variable rng string gaussian
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variable seed string 198098
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variable temp string 5.0
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variable gamma_t string 1.0
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variable params string ${rng}_${temp}_${gamma_t}
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variable params string gaussian_${temp}_${gamma_t}
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variable params string gaussian_5.0_${gamma_t}
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variable params string gaussian_5.0_1.0
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units lj
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atom_style atomic
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dimension 2
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newton off
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lattice sq 0.4
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Lattice spacing in x,y,z = 1.5811388 1.5811388 1.5811388
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region box block -30 30 -30 30 -0.2 0.2
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create_box 1 box
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Created orthogonal box = (-47.434165 -47.434165 -0.31622777) to (47.434165 47.434165 0.31622777)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 3600 atoms
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create_atoms CPU = 0.003 seconds
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mass * 1.0
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velocity all create 1.0 1 loop geom
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neighbor 1.0 bin
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neigh_modify every 1 delay 1 check yes
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pair_style none
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fix 1 all brownian ${temp} ${seed} rng ${rng} gamma_t ${gamma_t}
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fix 1 all brownian 5.0 ${seed} rng ${rng} gamma_t ${gamma_t}
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fix 1 all brownian 5.0 198098 rng ${rng} gamma_t ${gamma_t}
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fix 1 all brownian 5.0 198098 rng gaussian gamma_t ${gamma_t}
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fix 1 all brownian 5.0 198098 rng gaussian gamma_t 1.0
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#initialisation for the main run
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# MSD
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compute msd all msd
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thermo_style custom step ke pe c_msd[*]
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#dump 1 all custom 1000 dump_${params}_2d.lammpstrj id type # x y z xu yu zu fx fy fz
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#dump_modify 1 first yes sort id
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timestep 0.00001
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thermo 100
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# main run
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run 3000
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WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2141)
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WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (src/comm_brick.cpp:167)
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Per MPI rank memory allocation (min/avg/max) = 2.664 | 2.664 | 2.664 Mbytes
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Step KinEng PotEng c_msd[1] c_msd[2] c_msd[3] c_msd[4]
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0 0.99972222 0 0 0 0 0
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100 1022861.2 0 0.010252464 0.0095481044 0 0.019800568
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200 986781.19 0 0.020552091 0.019485252 0 0.040037343
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300 1030219 0 0.030642552 0.028377678 0 0.05902023
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400 1003322.5 0 0.040610693 0.038179284 0 0.078789978
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500 989343.12 0 0.049978908 0.047445856 0 0.097424764
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600 1029781.3 0 0.059551719 0.057941149 0 0.11749287
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700 999447.72 0 0.06979546 0.067552325 0 0.13734778
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800 995373.97 0 0.080049251 0.078006344 0 0.1580556
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900 1011991.4 0 0.089753134 0.087065214 0 0.17681835
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1000 1006017.1 0 0.10041092 0.097934217 0 0.19834514
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1100 997762.63 0 0.11229742 0.10841547 0 0.22071289
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1200 1011707.8 0 0.12006388 0.1190115 0 0.23907538
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1300 1012099.1 0 0.13097486 0.12996632 0 0.26094117
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1400 997602.43 0 0.14345778 0.13830585 0 0.28176362
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1500 1005358.1 0 0.15441686 0.14927539 0 0.30369225
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1600 1007081.8 0 0.16496828 0.15936363 0 0.3243319
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1700 990284.9 0 0.1747286 0.16818246 0 0.34291106
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1800 969006.97 0 0.18228778 0.17972813 0 0.3620159
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1900 998066.69 0 0.19338277 0.19226121 0 0.38564397
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2000 972300.66 0 0.20352485 0.20145928 0 0.40498413
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2100 985025.88 0 0.21283854 0.21090075 0 0.42373929
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2200 1010964.6 0 0.22279055 0.22110734 0 0.44389789
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2300 975819.44 0 0.23128131 0.23226488 0 0.46354619
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2400 977043.53 0 0.24284105 0.24301689 0 0.48585794
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2500 969708.21 0 0.25415238 0.25354284 0 0.50769522
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2600 981969.5 0 0.26457173 0.26318018 0 0.52775192
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2700 987261.1 0 0.27497004 0.27761213 0 0.55258218
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2800 1005751.1 0 0.28530448 0.28715428 0 0.57245876
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2900 975930.11 0 0.29394811 0.29896948 0 0.59291759
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3000 997388.08 0 0.30674701 0.31193573 0 0.61868274
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Loop time of 1.501 on 1 procs for 3000 steps with 3600 atoms
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Performance: 1726.852 tau/day, 1998.672 timesteps/s
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99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0 | 0 | 0 | 0.0 | 0.00
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Neigh | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.04
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Comm | 0.0055437 | 0.0055437 | 0.0055437 | 0.0 | 0.37
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Output | 0.0039999 | 0.0039999 | 0.0039999 | 0.0 | 0.27
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Modify | 1.3852 | 1.3852 | 1.3852 | 0.0 | 92.28
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Other | | 0.1057 | | | 7.04
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Nlocal: 3600.00 ave 3600 max 3600 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 0.00000 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0.00000 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 0
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Ave neighs/atom = 0.0000000
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Neighbor list builds = 21
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Dangerous builds = 0
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Total wall time: 0:00:01
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