create logs for example input
This commit is contained in:
Axel Kohlmeyer
@ -1,49 +1,50 @@
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# Point dipoles in a 3d box with an external potential (ignoring dipolar interactions)
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# Point dipoles in a 3d box with an external potential (ignoring dipolar interactions)
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units lj
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units lj
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atom_style hybrid sphere dipole
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atom_style hybrid sphere dipole
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dimension 3
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dimension 3
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boundary s s s
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boundary s s s
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region box block -2 2 -2 2 -2 2
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region box block -2 2 -2 2 -2 2
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create_box 1 box
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create_box 1 box
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create_atoms 1 random 100 12345 NULL
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create_atoms 1 random 100 12345 NULL
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# need both mass settings due to hybrid atom style
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# need both mass settings due to hybrid atom style
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mass 1 1.0
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mass 1 1.0
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set group all mass 1.0
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set group all mass 1.0
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set group all diameter 0.1
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set group all diameter 0.1
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set group all dipole/random 98934 0.01
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set group all dipole/random 98934 0.01
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pair_style none
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pair_style none
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comm_modify cutoff 3.0
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velocity all create 0.0 87287 mom yes rot yes
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velocity all create 0.0 87287 mom yes rot yes
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fix 1 all nve/sphere update dipole
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fix 1 all nve/sphere update dipole
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###############################################################################################################
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###############################################################################################################
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## Yukawa potential
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## Yukawa potential
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#fix 2 all efield/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A = 0.1; B = 5" step 1e-8
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#fix 2 all efield/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A = 0.1; B = 5" step 1e-8
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## Gradually increasing uniform field
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## Gradually increasing uniform field
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#variable E equal ramp(0,1)
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#variable E equal ramp(0,1)
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#fix 2 all efield/lepton "-v_E*(x+y+z)"
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#fix 2 all efield/lepton "-v_E*(x+y+z)"
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## Linear gradient field
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## Linear gradient field
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fix 2 all efield/lepton "-1/6*x^3" step 1e-6
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fix 2 all efield/lepton "-1/6*x^3" step 1e-6
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fix_modify 2 energy yes
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fix_modify 2 energy yes
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###############################################################################################################
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###############################################################################################################
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timestep 1e-3
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timestep 1e-3
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compute erot all erotate/sphere
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compute erot all erotate/sphere
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variable etotal equal "ke + c_erot + pe" # thermo etotal doesn't include erot
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variable etotal equal "ke + c_erot + pe" # thermo etotal doesn't include erot
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thermo_style custom step temp ke c_erot pe v_etotal
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thermo_style custom step temp ke c_erot pe v_etotal
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thermo 500
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thermo 500
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thermo_modify norm no
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thermo_modify norm no
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#dump 1 all custom 500 dump.dipole id x y z diameter mux muy muz fx fy fz tqx tqy tqz
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#dump 1 all custom 500 dump.dipole id x y z diameter mux muy muz fx fy fz tqx tqy tqz
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run 10000
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run 10000
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115
examples/LEPTON/log.13Jan25.efield-lepton.g++.1
Normal file
115
examples/LEPTON/log.13Jan25.efield-lepton.g++.1
Normal file
@ -0,0 +1,115 @@
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LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-283-g742c869534-modified)
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using 1 OpenMP thread(s) per MPI task
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# Point dipoles in a 3d box with an external potential (ignoring dipolar interactions)
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units lj
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atom_style hybrid sphere dipole
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WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132)
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dimension 3
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boundary s s s
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region box block -2 2 -2 2 -2 2
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create_box 1 box
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Created orthogonal box = (-2 -2 -2) to (2 2 2)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 random 100 12345 NULL
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Created 100 atoms
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using lattice units in orthogonal box = (-2.0004 -2.0004 -2.0004) to (2.0004 2.0004 2.0004)
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create_atoms CPU = 0.000 seconds
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# need both mass settings due to hybrid atom style
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mass 1 1.0
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set group all mass 1.0
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Setting atom values ...
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100 settings made for mass
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set group all diameter 0.1
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Setting atom values ...
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100 settings made for diameter
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set group all dipole/random 98934 0.01
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Setting atom values ...
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100 settings made for dipole/random
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pair_style none
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comm_modify cutoff 3.0
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velocity all create 0.0 87287 mom yes rot yes
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fix 1 all nve/sphere update dipole
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###############################################################################################################
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## Yukawa potential
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#fix 2 all efield/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A = 0.1; B = 5" step 1e-8
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## Gradually increasing uniform field
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#variable E equal ramp(0,1)
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#fix 2 all efield/lepton "-v_E*(x+y+z)"
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## Linear gradient field
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fix 2 all efield/lepton "-1/6*x^3" step 1e-6
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fix_modify 2 energy yes
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###############################################################################################################
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timestep 1e-3
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compute erot all erotate/sphere
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variable etotal equal "ke + c_erot + pe" # thermo etotal doesn't include erot
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thermo_style custom step temp ke c_erot pe v_etotal
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thermo 500
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thermo_modify norm no
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#dump 1 all custom 500 dump.dipole id x y z diameter mux muy muz fx fy fz tqx tqy tqz
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run 10000
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WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2442)
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Per MPI rank memory allocation (min/avg/max) = 4.273 | 4.273 | 4.273 Mbytes
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Step Temp KinEng c_erot PotEng v_etotal
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0 0 0 0 0.036419797 0.036419797
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500 3.7159175e-06 0.00055181374 0.44262618 -0.40675701 0.036420985
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1000 1.2808438e-05 0.0019020531 0.24499116 -0.21047295 0.036420259
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1500 2.8343769e-05 0.0042090498 0.26504485 -0.2328336 0.036420307
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2000 4.8796894e-05 0.0072463388 0.30953526 -0.28036098 0.036420618
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2500 7.8933715e-05 0.011721657 0.2015076 -0.17680909 0.036420173
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3000 0.00011381678 0.016901791 0.31002163 -0.29050294 0.036420476
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3500 0.00015650339 0.023240753 0.27837968 -0.26520001 0.036420418
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4000 0.00020429109 0.030337227 0.26201101 -0.25592795 0.036420289
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4500 0.00026362339 0.039148074 0.29769952 -0.3004271 0.036420499
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5000 0.00033328941 0.049493478 0.21642442 -0.22949776 0.036420131
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5500 0.00040914224 0.060757622 0.28422322 -0.30856047 0.036420377
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6000 0.00049425119 0.073396302 0.31767 -0.35464572 0.03642058
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6500 0.00058508892 0.086885704 0.29079532 -0.34126075 0.036420276
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7000 0.00069845073 0.10371993 0.25776048 -0.32506015 0.036420262
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7500 0.0008215656 0.12200249 0.27033777 -0.35591972 0.036420539
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8000 0.00095528125 0.14185927 0.33943527 -0.44487406 0.036420479
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8500 0.0011052502 0.16412965 0.26727165 -0.39498109 0.036420218
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9000 0.0012738298 0.18916373 0.31082058 -0.46356382 0.036420485
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9500 0.001464197 0.21743325 0.25669856 -0.43771158 0.036420224
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10000 0.0016627654 0.24692067 0.36273185 -0.57323194 0.036420578
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Loop time of 0.84714 on 1 procs for 10000 steps with 100 atoms
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Performance: 1019901.911 tau/day, 11804.420 timesteps/s, 1.180 Matom-step/s
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62.3% 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 | 9.21e-07 | 9.21e-07 | 9.21e-07 | 0.0 | 0.00
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Comm | 0.00094138 | 0.00094138 | 0.00094138 | 0.0 | 0.11
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Output | 0.0001983 | 0.0001983 | 0.0001983 | 0.0 | 0.02
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Modify | 0.84105 | 0.84105 | 0.84105 | 0.0 | 99.28
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Other | | 0.004946 | | | 0.58
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Nlocal: 100 ave 100 max 100 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 0 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 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
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Neighbor list builds = 5
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Dangerous builds = 0
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Total wall time: 0:00:00
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115
examples/LEPTON/log.13Jan25.efield-lepton.g++.4
Normal file
115
examples/LEPTON/log.13Jan25.efield-lepton.g++.4
Normal file
@ -0,0 +1,115 @@
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LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-283-g742c869534-modified)
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using 1 OpenMP thread(s) per MPI task
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# Point dipoles in a 3d box with an external potential (ignoring dipolar interactions)
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units lj
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atom_style hybrid sphere dipole
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WARNING: Atom style hybrid defines both, per-type and per-atom masses; both must be set, but only per-atom masses will be used (src/atom_vec_hybrid.cpp:132)
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dimension 3
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boundary s s s
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region box block -2 2 -2 2 -2 2
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create_box 1 box
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Created orthogonal box = (-2 -2 -2) to (2 2 2)
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1 by 2 by 2 MPI processor grid
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create_atoms 1 random 100 12345 NULL
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Created 100 atoms
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using lattice units in orthogonal box = (-2.0004 -2.0004 -2.0004) to (2.0004 2.0004 2.0004)
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create_atoms CPU = 0.000 seconds
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# need both mass settings due to hybrid atom style
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mass 1 1.0
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set group all mass 1.0
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Setting atom values ...
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100 settings made for mass
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set group all diameter 0.1
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Setting atom values ...
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100 settings made for diameter
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set group all dipole/random 98934 0.01
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Setting atom values ...
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100 settings made for dipole/random
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pair_style none
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comm_modify cutoff 3.0
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velocity all create 0.0 87287 mom yes rot yes
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fix 1 all nve/sphere update dipole
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###############################################################################################################
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## Yukawa potential
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#fix 2 all efield/lepton "A*exp(-B*r)/r; r=abs(sqrt(x^2+y^2+z^2)); A = 0.1; B = 5" step 1e-8
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## Gradually increasing uniform field
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#variable E equal ramp(0,1)
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#fix 2 all efield/lepton "-v_E*(x+y+z)"
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## Linear gradient field
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fix 2 all efield/lepton "-1/6*x^3" step 1e-6
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fix_modify 2 energy yes
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###############################################################################################################
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timestep 1e-3
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compute erot all erotate/sphere
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variable etotal equal "ke + c_erot + pe" # thermo etotal doesn't include erot
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thermo_style custom step temp ke c_erot pe v_etotal
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thermo 500
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thermo_modify norm no
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#dump 1 all custom 500 dump.dipole id x y z diameter mux muy muz fx fy fz tqx tqy tqz
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run 10000
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WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (src/atom.cpp:2442)
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Per MPI rank memory allocation (min/avg/max) = 4.289 | 4.289 | 4.289 Mbytes
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Step Temp KinEng c_erot PotEng v_etotal
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0 0 0 0 0.036419797 0.036419797
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500 3.7159175e-06 0.00055181374 0.44262618 -0.40675701 0.036420985
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1000 1.2808438e-05 0.0019020531 0.24499116 -0.21047295 0.036420259
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1500 2.8343769e-05 0.0042090498 0.26504485 -0.2328336 0.036420307
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2000 4.8796894e-05 0.0072463388 0.30953526 -0.28036098 0.036420618
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2500 7.8933715e-05 0.011721657 0.2015076 -0.17680909 0.036420173
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3000 0.00011381678 0.016901791 0.31002163 -0.29050294 0.036420476
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3500 0.00015650339 0.023240753 0.27837968 -0.26520001 0.036420418
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4000 0.00020429109 0.030337227 0.26201101 -0.25592795 0.036420289
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4500 0.00026362339 0.039148074 0.29769952 -0.3004271 0.036420499
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5000 0.00033328941 0.049493478 0.21642442 -0.22949776 0.036420131
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5500 0.00040914224 0.060757622 0.28422322 -0.30856047 0.036420377
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6000 0.00049425119 0.073396302 0.31767 -0.35464572 0.03642058
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6500 0.00058508892 0.086885704 0.29079532 -0.34126075 0.036420276
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7000 0.00069845073 0.10371993 0.25776048 -0.32506015 0.036420262
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7500 0.0008215656 0.12200249 0.27033777 -0.35591972 0.036420539
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8000 0.00095528125 0.14185927 0.33943527 -0.44487406 0.036420479
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8500 0.0011052502 0.16412965 0.26727165 -0.39498109 0.036420218
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9000 0.0012738298 0.18916373 0.31082058 -0.46356382 0.036420485
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9500 0.001464197 0.21743325 0.25669856 -0.43771158 0.036420224
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10000 0.0016627654 0.24692067 0.36273185 -0.57323194 0.036420578
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Loop time of 0.985035 on 4 procs for 10000 steps with 100 atoms
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Performance: 877125.838 tau/day, 10151.919 timesteps/s, 1.015 Matom-step/s
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67.7% CPU use with 4 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 | 7.22e-07 | 8.9125e-07 | 1.031e-06 | 0.0 | 0.00
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Comm | 0.09818 | 0.1024 | 0.10798 | 1.1 | 10.40
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Output | 0.00021634 | 0.00028668 | 0.00044312 | 0.0 | 0.03
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Modify | 0.773 | 0.81845 | 0.84055 | 3.0 | 83.09
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Other | | 0.06389 | | | 6.49
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Nlocal: 25 ave 30 max 23 min
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Histogram: 2 1 0 0 0 0 0 0 0 1
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Nghost: 75 ave 77 max 70 min
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Histogram: 1 0 0 0 0 0 0 0 1 2
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 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
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Neighbor list builds = 5
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Dangerous builds = 0
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Total wall time: 0:00:00
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Reference in New Issue
Block a user