From 6415befb5b76e4c72dc09332b1e268658d9b8ddd Mon Sep 17 00:00:00 2001 From: oywg11 Date: Wed, 14 Mar 2018 16:30:54 +0200 Subject: [PATCH] Add more examples --- doc/src/pair_ilp_gr_hBN.txt | 10 + .../Bi_gr_AB_stack_2L_noH_300K.data | 2739 +++++++++++++++++ .../bilayer-graphene/in.bilayer-graphene | 61 + .../misc/ilp_gr_hBN/bilayer-graphene/log.lmp | 228 ++ .../gr-hBN/gr_hBN_Cstack_2L_noH.data | 1452 +++++++++ examples/USER/misc/ilp_gr_hBN/gr-hBN/in.grhBN | 71 + examples/USER/misc/ilp_gr_hBN/gr-hBN/log.lmp | 1162 +++++++ .../Bi_gr_AB_stack_2L_noH_300K.data | 2739 +++++++++++++++++ .../in.bilayer-graphene | 60 + .../USER/misc/kolmogorov_crespi_full/log.lmp | 227 ++ .../kolmogorov_crespi_z/data.bilayer-graphene | 266 ++ .../data.graphene-adsorbant | 139 + .../kolmogorov_crespi_z/in.atom-diffusion | 45 + .../kolmogorov_crespi_z/in.bilayer-graphene | 45 + .../kolmogorov_crespi_z/log.atom-diffusion | 189 ++ .../kolmogorov_crespi_z/log.bilayer-graphene | 192 ++ 16 files changed, 9625 insertions(+) create mode 100644 examples/USER/misc/ilp_gr_hBN/bilayer-graphene/Bi_gr_AB_stack_2L_noH_300K.data create mode 100644 examples/USER/misc/ilp_gr_hBN/bilayer-graphene/in.bilayer-graphene create mode 100644 examples/USER/misc/ilp_gr_hBN/bilayer-graphene/log.lmp create mode 100644 examples/USER/misc/ilp_gr_hBN/gr-hBN/gr_hBN_Cstack_2L_noH.data create mode 100644 examples/USER/misc/ilp_gr_hBN/gr-hBN/in.grhBN create mode 100644 examples/USER/misc/ilp_gr_hBN/gr-hBN/log.lmp create mode 100644 examples/USER/misc/kolmogorov_crespi_full/Bi_gr_AB_stack_2L_noH_300K.data create mode 100644 examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene create mode 100644 examples/USER/misc/kolmogorov_crespi_full/log.lmp create mode 100644 examples/USER/misc/kolmogorov_crespi_z/data.bilayer-graphene create mode 100644 examples/USER/misc/kolmogorov_crespi_z/data.graphene-adsorbant create mode 100644 examples/USER/misc/kolmogorov_crespi_z/in.atom-diffusion create mode 100644 examples/USER/misc/kolmogorov_crespi_z/in.bilayer-graphene create mode 100644 examples/USER/misc/kolmogorov_crespi_z/log.atom-diffusion create mode 100644 examples/USER/misc/kolmogorov_crespi_z/log.bilayer-graphene diff --git a/doc/src/pair_ilp_gr_hBN.txt b/doc/src/pair_ilp_gr_hBN.txt index 9f0f0c5d17..c38988db40 100644 --- a/doc/src/pair_ilp_gr_hBN.txt +++ b/doc/src/pair_ilp_gr_hBN.txt @@ -58,6 +58,13 @@ NOTE: The parameters presented in the parameter file (e.g. BNCH.ILP), are fitted with tapper function by setting the cutoff equal to 16.0 Angstrom. Using different cutoff or tapper function should be careful. +NOTE: Two parameter files (BNCH.ILP and BNCH-old.ILP) are presented, BNCH-old.ILP +contains the paramters published in "(Leven)"_#Leven and "(Maaravi)"_#Maaravi, which +is only suitable for long-range interaction. The paramters in BNCH.ILP provides +a good description both for short- and long-range interaction. This is useful for +simulations in the high pressure (small interlayer distances) regime. The comparison of +two sets of paramters can be found in "(Ouyang)"_#Ouyang. + This potential must be used in combination with hybrid/overlay. Other interactions can be set to zero using pair_style {none}. @@ -104,3 +111,6 @@ coefficients listed in the appropriate units, if your simulation doesn’t use :link(Kolmogorov) [(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005) + +:link(Ouyang) +[(Ouyang)] W. Ouyang, D. Mandelli, O. Hod, M. Urbakh, In preparation. diff --git a/examples/USER/misc/ilp_gr_hBN/bilayer-graphene/Bi_gr_AB_stack_2L_noH_300K.data b/examples/USER/misc/ilp_gr_hBN/bilayer-graphene/Bi_gr_AB_stack_2L_noH_300K.data new file mode 100644 index 0000000000..be91806549 --- /dev/null +++ b/examples/USER/misc/ilp_gr_hBN/bilayer-graphene/Bi_gr_AB_stack_2L_noH_300K.data @@ -0,0 +1,2739 @@ +LAMMPS data file via write_data, version 23 Oct 2017, timestep = 1000000 + +1360 atoms +2 atom types + +0.0000000000000000e+00 4.2599999999999994e+01 xlo xhi +0.0000000000000000e+00 4.1811706494712695e+01 ylo yhi +0.0000000000000000e+00 1.0000000000000000e+02 zlo zhi + +Masses + +1 12.0107 +2 12.0107 + +Atoms # full + +1 1 1 0.0000000000000000e+00 0.0000000000000000e+00 1.2297560733739030e+00 0.0000000000000000e+00 0 0 0 +2 1 1 0.0000000000000000e+00 7.0999999999999996e-01 0.0000000000000000e+00 0.0000000000000000e+00 0 0 0 +3 1 1 0.0000000000000000e+00 2.1299999999999999e+00 0.0000000000000000e+00 0.0000000000000000e+00 0 0 0 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b/examples/USER/misc/ilp_gr_hBN/bilayer-graphene/in.bilayer-graphene @@ -0,0 +1,61 @@ +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 atom types so that inter- and intra-layer +# interactions can be specified separately +# read lammps data file +read_data Bi_gr_AB_stack_2L_noH_300K.data +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group membrane type 1 +group adsorbate type 2 + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo ILP/graphene/hBN 16.0 +#################################################################### +pair_coeff * * rebo CH.airebo NULL C # chemical +pair_coeff * * ILP/graphene/hBN BNCH-old.ILP C C # long range +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +# calculate the COM +variable adsxcom equal xcm(adsorbate,x) +variable adsycom equal xcm(adsorbate,y) +variable adszcom equal xcm(adsorbate,z) +variable adsvxcom equal vcm(adsorbate,x) +variable adsvycom equal vcm(adsorbate,y) +variable adsvzcom equal vcm(adsorbate,z) + +#### Simulation settings #### +timestep 0.001 +#velocity adsorbate create 300.0 12345 +fix subf membrane setforce 0.0 0.0 0.0 +fix thermostat all nve + +compute 0 all pair rebo +compute 1 all pair ILP/graphene/hBN +variable REBO equal c_0 +variable ILP equal c_1 + +############################ + +# Output +thermo 100 +thermo_style custom step cpu etotal pe ke v_REBO v_ILP temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom +thermo_modify line one format float %.16f +thermo_modify flush yes norm no lost warn + +dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu +dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes + +###### Run molecular dynamics ###### +run 10000 diff --git a/examples/USER/misc/ilp_gr_hBN/bilayer-graphene/log.lmp b/examples/USER/misc/ilp_gr_hBN/bilayer-graphene/log.lmp new file mode 100644 index 0000000000..4370d02116 --- /dev/null +++ b/examples/USER/misc/ilp_gr_hBN/bilayer-graphene/log.lmp @@ -0,0 +1,228 @@ +LAMMPS (5 Feb 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 atom types so that inter- and intra-layer +# interactions can be specified separately +# read lammps data file +read_data Bi_gr_AB_stack_2L_noH_300K.data + orthogonal box = (0 0 0) to (42.6 41.8117 100) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1360 atoms + reading velocities ... + 1360 velocities + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group membrane type 1 +680 atoms in group membrane +group adsorbate type 2 +680 atoms in group adsorbate + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo ILP/graphene/hBN 16.0 +#################################################################### +pair_coeff * * rebo CH.airebo NULL C # chemical +Reading potential file CH.airebo with DATE: 2011-10-25 +pair_coeff * * ILP/graphene/hBN BNCH-old.ILP C C # long range +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +# calculate the COM +variable adsxcom equal xcm(adsorbate,x) +variable adsycom equal xcm(adsorbate,y) +variable adszcom equal xcm(adsorbate,z) +variable adsvxcom equal vcm(adsorbate,x) +variable adsvycom equal vcm(adsorbate,y) +variable adsvzcom equal vcm(adsorbate,z) + +#### Simulation settings #### +timestep 0.001 +#velocity adsorbate create 300.0 12345 +fix subf membrane setforce 0.0 0.0 0.0 +fix thermostat all nve + +compute 0 all pair rebo +compute 1 all pair ILP/graphene/hBN +variable REBO equal c_0 +variable ILP equal c_1 + +############################ + +# Output +thermo 100 +thermo_style custom step cpu etotal pe ke v_REBO v_ILP temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom +thermo_modify line one format float %.16f +thermo_modify flush yes norm no lost warn + +dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu +dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes + +###### Run molecular dynamics ###### +run 10000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair rebo, perpetual, skip from (2) + attributes: full, newton on, ghost + pair build: skip/ghost + stencil: none + bin: none + (2) pair ILP/graphene/hBN, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard 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-32.8011957183766398 92.4180438654010175 22.0127364302381388 20.3109725422284022 3.4537555828445510 -0.0290125415995836 -0.0167131954412302 -0.2644721653229455 +Loop time of 126.87 on 4 procs for 10000 steps with 1360 atoms + +Performance: 6.810 ns/day, 3.524 hours/ns, 78.821 timesteps/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 117.02 | 119.45 | 123.17 | 21.1 | 94.15 +Bond | 0.0041073 | 0.0042996 | 0.004639 | 0.3 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 3.4989 | 7.2187 | 9.6549 | 85.7 | 5.69 +Output | 0.013072 | 0.013851 | 0.016114 | 1.1 | 0.01 +Modify | 0.060992 | 0.063045 | 0.065171 | 0.8 | 0.05 +Other | | 0.1165 | | | 0.09 + +Nlocal: 340 ave 344 max 334 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Nghost: 4628 ave 4634 max 4624 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 66301.5 ave 67860 max 63963 min +Histogram: 1 0 0 0 0 0 1 0 1 1 + +Total # of neighbors = 265206 +Ave neighs/atom = 195.004 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:02:06 diff --git a/examples/USER/misc/ilp_gr_hBN/gr-hBN/gr_hBN_Cstack_2L_noH.data b/examples/USER/misc/ilp_gr_hBN/gr-hBN/gr_hBN_Cstack_2L_noH.data new file mode 100644 index 0000000000..a918a71abe --- /dev/null +++ b/examples/USER/misc/ilp_gr_hBN/gr-hBN/gr_hBN_Cstack_2L_noH.data @@ -0,0 +1,1452 @@ + Generate Bi-layer graphene + + 1440 atoms + + 3 atom types + + 0.000000000000000 44.582999999999998 xlo xhi + 0.000000000000000 42.899999999999999 ylo yhi + 0.000000000000000 100.000000000000000 zlo zhi + + Atoms + + 1 1 1 0.420000000000000 1.238416327411747 0.000000000000000 0.000000000000000 + 2 1 2 -0.420000000000000 0.000000000000000 0.715000000000000 0.000000000000000 + 3 1 1 0.420000000000000 0.000000000000000 2.145000000000000 0.000000000000000 + 4 1 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3.330000000000000 + 1435 2 3 0.000000000000000 42.106155131999408 37.895000000000003 3.330000000000000 + 1436 2 3 0.000000000000000 43.344571459411156 38.609999999999999 3.330000000000000 + 1437 2 3 0.000000000000000 43.344571459411156 40.039999999999999 3.330000000000000 + 1438 2 3 0.000000000000000 42.106155131999408 40.755000000000003 3.330000000000000 + 1439 2 3 0.000000000000000 42.106155131999408 42.185000000000002 3.330000000000000 + 1440 2 3 0.000000000000000 43.344571459411156 42.899999999999999 3.330000000000000 diff --git a/examples/USER/misc/ilp_gr_hBN/gr-hBN/in.grhBN b/examples/USER/misc/ilp_gr_hBN/gr-hBN/in.grhBN new file mode 100644 index 0000000000..ba888fe948 --- /dev/null +++ b/examples/USER/misc/ilp_gr_hBN/gr-hBN/in.grhBN @@ -0,0 +1,71 @@ +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 atom types so that inter- and intra-layer +# interactions can be specified separately +read_data gr_hBN_Cstack_2L_noH.data +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | membrane +mass 3 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group membrane type 1 2 +group adsorbate type 3 + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo tersoff ILP/graphene/hBN 16.0 coul/shield 16.0 +#################################################################### +pair_coeff * * rebo CH.airebo NULL NULL C # chemical +pair_coeff * * tersoff BNC.tersoff B N NULL # chemical +pair_coeff * * ILP/graphene/hBN BNCH-old.ILP B N C # long range +pair_coeff 1 1 coul/shield 0.70 +pair_coeff 1 2 coul/shield 0.69498201415576216335 +pair_coeff 2 2 coul/shield 0.69 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +# calculate the COM +variable adsxcom equal xcm(adsorbate,x) +variable adsycom equal xcm(adsorbate,y) +variable adszcom equal xcm(adsorbate,z) +variable adsvxcom equal vcm(adsorbate,x) +variable adsvycom equal vcm(adsorbate,y) +variable adsvzcom equal vcm(adsorbate,z) + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 +fix thermostat all nve + +compute 0 all pair rebo +compute 1 all pair tersoff +compute 2 all pair ILP/graphene/hBN +compute 3 all pair coul/shield +variable REBO equal c_0 +variable Tersoff equal c_1 +variable EILP equal c_2 +variable Ecoul equal c_3 + +# Calculate the pair potential between the substrate and slider +compute sldsub adsorbate group/group membrane +variable Evdw equal c_sldsub + +############################ + +# Output +thermo 100 +thermo_style custom step cpu etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom +thermo_modify line one format float %.16f + +dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu +dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes + +###### Run molecular dynamics ###### +run 100000 diff --git a/examples/USER/misc/ilp_gr_hBN/gr-hBN/log.lmp b/examples/USER/misc/ilp_gr_hBN/gr-hBN/log.lmp new file mode 100644 index 0000000000..cb6b4c330d --- /dev/null +++ b/examples/USER/misc/ilp_gr_hBN/gr-hBN/log.lmp @@ -0,0 +1,1162 @@ +LAMMPS (5 Feb 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 atom types so that inter- and intra-layer +# interactions can be specified separately +read_data gr_hBN_Cstack_2L_noH.data + orthogonal box = (0 0 0) to (44.583 42.9 100) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1440 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | membrane +mass 3 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group membrane type 1 2 +720 atoms in group membrane +group adsorbate type 3 +720 atoms in group adsorbate + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo tersoff ILP/graphene/hBN 16.0 coul/shield 16.0 +#################################################################### +pair_coeff * * rebo CH.airebo NULL NULL C # chemical +Reading potential file CH.airebo with DATE: 2011-10-25 +pair_coeff * * tersoff BNC.tersoff B N NULL # chemical +Reading potential file BNC.tersoff with DATE: 2013-03-21 +pair_coeff * * ILP/graphene/hBN BNCH-old.ILP B N C # long range +pair_coeff 1 1 coul/shield 0.70 +pair_coeff 1 2 coul/shield 0.69498201415576216335 +pair_coeff 2 2 coul/shield 0.69 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +# calculate the COM +variable adsxcom equal xcm(adsorbate,x) +variable adsycom equal xcm(adsorbate,y) +variable adszcom equal xcm(adsorbate,z) +variable adsvxcom equal vcm(adsorbate,x) +variable adsvycom equal vcm(adsorbate,y) +variable adsvzcom equal vcm(adsorbate,z) + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 +fix thermostat all nve + +compute 0 all pair rebo +compute 1 all pair tersoff +compute 2 all pair ILP/graphene/hBN +compute 3 all pair coul/shield +variable REBO equal c_0 +variable Tersoff equal c_1 +variable EILP equal c_2 +variable Ecoul equal c_3 + +# Calculate the pair potential between the substrate and slider +compute sldsub adsorbate group/group membrane +variable Evdw equal c_sldsub + +############################ + +# Output +thermo 100 +thermo_style custom step cpu etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom +thermo_modify line one format float %.16f + +dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu +dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes + +###### Run molecular dynamics ###### +run 100000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 7 neighbor lists, perpetual/occasional/extra = 6 1 0 + (1) pair rebo, perpetual, skip from (3) + attributes: full, newton on, ghost + pair build: skip/ghost + stencil: none + bin: none + (2) pair tersoff, perpetual, skip from (6) + attributes: full, newton on + pair build: skip + stencil: none + bin: none + (3) pair ILP/graphene/hBN, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (4) pair coul/shield, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton/skip + stencil: none + bin: none + (5) compute group/group, occasional, copy from (7) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (6) neighbor class addition, perpetual, copy from (3) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (7) neighbor class addition, perpetual, half/full from 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######################## +pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0 +#################################################################### +pair_coeff * * rebo CH.airebo NULL C # chemical +pair_coeff * * kolmogorov/crespi/full CC.KC-full C C # long range +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +# calculate the COM +variable adsxcom equal xcm(adsorbate,x) +variable adsycom equal xcm(adsorbate,y) +variable adszcom equal xcm(adsorbate,z) +variable adsvxcom equal vcm(adsorbate,x) +variable adsvycom equal vcm(adsorbate,y) +variable adsvzcom equal vcm(adsorbate,z) + +#### Simulation settings #### +timestep 0.001 +fix subf membrane setforce 0.0 0.0 0.0 +fix thermostat all nve + +compute 0 all pair rebo +compute 1 all pair kolmogorov/crespi/full +variable REBO equal c_0 +variable KC equal c_1 + +############################ + +# Output +thermo 100 +thermo_style custom step cpu etotal pe ke v_REBO v_KC temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom +thermo_modify line one format float %.16f +thermo_modify flush yes norm no lost warn #ignore + +dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu +dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes + +###### Run molecular dynamics ###### +run 10000 diff --git a/examples/USER/misc/kolmogorov_crespi_full/log.lmp b/examples/USER/misc/kolmogorov_crespi_full/log.lmp new file mode 100644 index 0000000000..32bbfc45c0 --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_full/log.lmp @@ -0,0 +1,227 @@ +LAMMPS (5 Feb 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 atom types so that inter- and intra-layer +# interactions can be specified separately +# read lammps data file +read_data Bi_gr_AB_stack_2L_noH_300K.data + orthogonal box = (0 0 0) to (42.6 41.8117 100) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1360 atoms + reading velocities ... + 1360 velocities + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group membrane type 1 +680 atoms in group membrane +group adsorbate type 2 +680 atoms in group adsorbate + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0 +#################################################################### +pair_coeff * * rebo CH.airebo NULL C # chemical +Reading potential file CH.airebo with DATE: 2011-10-25 +pair_coeff * * kolmogorov/crespi/full CC.KC-full C C # long range +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +# calculate the COM +variable adsxcom equal xcm(adsorbate,x) +variable adsycom equal xcm(adsorbate,y) +variable adszcom equal xcm(adsorbate,z) +variable adsvxcom equal vcm(adsorbate,x) +variable adsvycom equal vcm(adsorbate,y) +variable adsvzcom equal vcm(adsorbate,z) + +#### Simulation settings #### +timestep 0.001 +fix subf membrane setforce 0.0 0.0 0.0 +fix thermostat all nve + +compute 0 all pair rebo +compute 1 all pair kolmogorov/crespi/full +variable REBO equal c_0 +variable KC equal c_1 + +############################ + +# Output +thermo 100 +thermo_style custom step cpu etotal pe ke v_REBO v_KC temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom +thermo_modify line one format float %.16f +thermo_modify flush yes norm no lost warn #ignore + +dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu +dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes + +###### Run molecular dynamics ###### +run 10000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair rebo, perpetual, skip from (2) + attributes: full, newton on, ghost + pair build: skip/ghost + stencil: none + bin: none + (2) pair kolmogorov/crespi/full, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 12.39 | 12.39 | 12.39 Mbytes +Step CPU TotEng PotEng KinEng v_REBO v_KC Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom + 0 0.0000000000000000 -5025.3867722724935447 -5040.0767391238714481 14.6899668513774859 -5011.2636297758563160 -28.8131093480147769 83.6251135126841376 22.0155657205247799 20.2812150219063234 3.4623630944674200 0.0282287194990573 0.0535565744690331 0.2193320108238477 + 100 1.2090328890481032 -5025.3962433292772403 -5041.3829775585218158 15.9867342292441723 -5012.5109377233984560 -28.8720398351239709 91.0071804887902687 22.0181858077562040 20.2867731676403515 3.4456714401609116 0.0241525932155392 0.0573807336146946 -0.5235069014277836 + 200 2.4036352250259370 -5025.3942568861339169 -5041.9638220670003648 16.5695651808668281 -5012.7804299194813211 -29.1833921475196121 94.3250439653562438 22.0203529514796585 20.2926376510830444 3.3740502908038388 0.0186420747870426 0.0595018114242881 -0.7867265577251443 + 300 3.5707715520402417 -5025.3919463074435043 -5040.9705419367464856 15.5785956293027752 -5012.0510295102558302 -28.9195124264904493 88.6837826830418550 22.0218424094691478 20.2984380399648714 3.3199036612722175 0.0106250874216957 0.0544668351685384 -0.1513745907556251 + 400 4.7711801230325364 -5025.3965376948390258 -5041.6929964127411949 16.2964587179024178 -5012.6418090677252621 -29.0511873450172544 92.7703393702056616 22.0224243956700647 20.3034636121897307 3.3515794171886442 0.0006844934965578 0.0458598502111477 0.6967704496022608 + 500 5.9397808950161561 -5025.4050172900369944 -5042.1712310052898829 16.7662137152530981 -5013.1850218644503911 -28.9862091408392573 95.4444989087561169 22.0220673443415116 20.3074634961872427 3.4286173277703296 -0.0078273438530378 0.0340764531684523 0.6845095066136071 + 600 7.1201584940426983 -5025.3985715733606412 -5041.2158947892512515 15.8173232158908945 -5012.4875319344801028 -28.7283628547711061 90.0427797270119470 22.0209262700263473 20.3103065099326834 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-5012.8147737982535546 -29.1013084450222337 94.0273088605581080 22.0102627031673421 20.3075977017766007 3.3736867454007284 -0.0340065996333862 -0.0390649990984092 0.7872380118801856 + 1100 13.0851637730374932 -5025.3989801127108876 -5041.7965283026751422 16.3975481899639917 -5012.8897602518782151 -28.9067680507963090 93.3458082369236024 22.0069241283902350 20.3031837024214354 3.4457666497828261 -0.0326106583004187 -0.0483645330358782 0.5228983819640343 + 1200 14.2550687200273387 -5025.3992874004115947 -5041.7405216174720408 16.3412342170605562 -5012.8949220795147994 -28.8455995379571313 93.0252314497841297 22.0037928169574570 20.2980678584679524 3.4626948696122506 -0.0293478313470026 -0.0532412883321035 -0.2153480166167848 + 1300 15.4206955539993942 -5025.4035659930168549 -5042.0283937223284738 16.6248277293119138 -5012.9218999373606493 -29.1064937849681300 94.6396353414618403 22.0010832216368293 20.2926192132286474 3.4089856465370070 -0.0244719444214278 -0.0557588495572362 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92.2476450802604688 22.0169880599834578 20.3062835677433853 3.3276491770664203 -0.0079109840550239 0.0265739864961977 -0.1844514587639604 +Loop time of 118.988 on 4 procs for 10000 steps with 1360 atoms + +Performance: 7.261 ns/day, 3.305 hours/ns, 84.042 timesteps/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 110.45 | 112 | 113.28 | 9.6 | 94.13 +Bond | 0.0044251 | 0.0047127 | 0.0049699 | 0.3 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 5.5177 | 6.7957 | 8.3394 | 39.1 | 5.71 +Output | 0.012448 | 0.013192 | 0.015358 | 1.1 | 0.01 +Modify | 0.060352 | 0.062195 | 0.063596 | 0.5 | 0.05 +Other | | 0.114 | | | 0.10 + +Nlocal: 340 ave 344 max 334 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Nghost: 4628 ave 4634 max 4624 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 66301.5 ave 67860 max 63963 min +Histogram: 1 0 0 0 0 0 1 0 1 1 + +Total # of neighbors = 265206 +Ave neighs/atom = 195.004 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:01:59 diff --git a/examples/USER/misc/kolmogorov_crespi_z/data.bilayer-graphene b/examples/USER/misc/kolmogorov_crespi_z/data.bilayer-graphene new file mode 100644 index 0000000000..6c6ad3cb7c --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_z/data.bilayer-graphene @@ -0,0 +1,266 @@ +info: xyz2data 18:31, Mon 27-02-2017 +256 atoms +2 atom types + + 0.00000000 17.04000000 xlo xhi + 0.00000000 19.67609717 ylo yhi + -20.00000000 40.00000000 zlo zhi + +Atoms + + 1 1 0.00000000 0.00000000 0.00000000 + 2 1 1.42000000 0.00000000 0.00000000 + 3 2 1.42000000 0.00000000 3.30000000 + 4 2 2.84000000 0.00000000 3.30000000 + 5 1 2.13000000 1.22975607 0.00000000 + 6 1 3.55000000 1.22975607 0.00000000 + 7 2 3.55000000 1.22975607 3.30000000 + 8 2 4.97000000 1.22975607 3.30000000 + 9 1 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14.91000000 18.44634110 0.00000000 +254 1 16.33000000 18.44634110 0.00000000 +255 2 16.33000000 18.44634110 3.30000000 +256 2 17.75000000 18.44634110 3.30000000 diff --git a/examples/USER/misc/kolmogorov_crespi_z/data.graphene-adsorbant b/examples/USER/misc/kolmogorov_crespi_z/data.graphene-adsorbant new file mode 100644 index 0000000000..35cd7c91f3 --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_z/data.graphene-adsorbant @@ -0,0 +1,139 @@ +info: xyz2data 11:52, Tue 28-02-2017 +129 atoms +2 atom types + + 0.00000000 17.04000000 xlo xhi + 0.00000000 19.67609717 ylo yhi + -10.00000000 40.00000000 zlo zhi + +Atoms + + 1 1 0.00000000 0.00000000 0.00000000 + 2 1 1.42000000 0.00000000 0.00000000 + 3 1 2.13000000 1.22975607 0.00000000 + 4 1 3.55000000 1.22975607 0.00000000 + 5 1 0.00000000 2.45951215 0.00000000 + 6 1 1.42000000 2.45951215 0.00000000 + 7 1 2.13000000 3.68926822 0.00000000 + 8 1 3.55000000 3.68926822 0.00000000 + 9 1 0.00000000 4.91902429 0.00000000 + 10 1 1.42000000 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b/examples/USER/misc/kolmogorov_crespi_z/in.atom-diffusion new file mode 100644 index 0000000000..5e3135a8b4 --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_z/in.atom-diffusion @@ -0,0 +1,45 @@ +# Initialization +units metal +boundary p p p +atom_style atomic +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 atom types so that inter- and intra-layer +# interactions can be specified separately +read_data data.graphene-adsorbant # read lammps data file +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes +# Separate atom groups +group membrane type 1 +group adsorbant type 2 + +######################## Potential defition ######################## +pair_style hybrid/overlay kolmogorov/crespi/z 14.0 +#################################################################### +pair_coeff * * none +pair_coeff 1 2 kolmogorov/crespi/z CC.KC C C # long-range +#################################################################### + +#### Simulation settings #### +timestep 0.0001 +fix thermostat adsorbant nve +fix rigid_membrane membrane setforce 0 0 0 +compute COM1 membrane com +compute COM2 adsorbant com +############################ + +# Output +#dump 1 all xyz 100 trajec.xyz +#dump_modify 1 format line "%s %12.6f %12.6f %12.6f" element "C" "C" +thermo 100 +thermo_style custom step time etotal pe temp c_COM1[3] c_COM2[3] # spcpu +thermo_modify line one format float %14.8f + +###### Run molecular dynamics ###### +run 10000 diff --git a/examples/USER/misc/kolmogorov_crespi_z/in.bilayer-graphene b/examples/USER/misc/kolmogorov_crespi_z/in.bilayer-graphene new file mode 100644 index 0000000000..3d63fc09ed --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_z/in.bilayer-graphene @@ -0,0 +1,45 @@ +# Initialization +units metal +boundary p p p +atom_style atomic +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 atom types so that inter- and intra-layer +# interactions can be specified separately +read_data data.bilayer-graphene # read lammps data file +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes +# Separate atom groups +group membrane type 1 +group adsorbant type 2 + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo kolmogorov/crespi/z 14.0 +#################################################################### +pair_coeff * * rebo CH.airebo C C # chemical +pair_coeff 1 2 kolmogorov/crespi/z CC.KC C C # long-range +#################################################################### + +#### Simulation settings #### +timestep 0.0001 +velocity all create 300.0 12345 +fix thermostat all nve +compute COM1 membrane com +compute COM2 adsorbant com +############################ + +# Output +#dump 1 all xyz 100 trajec.xyz +#dump_modify 1 format line "%s %12.6f %12.6f %12.6f" element "C" "C" +thermo 10 +thermo_style custom step time etotal pe temp c_COM1[3] c_COM2[3] # spcpu +thermo_modify line one format float %14.8f + +###### Run molecular dynamics ###### +run 1000 diff --git a/examples/USER/misc/kolmogorov_crespi_z/log.atom-diffusion b/examples/USER/misc/kolmogorov_crespi_z/log.atom-diffusion new file mode 100644 index 0000000000..5ed6542217 --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_z/log.atom-diffusion @@ -0,0 +1,189 @@ +LAMMPS (17 Nov 2016) +# Initialization +units metal +boundary p p p +atom_style atomic +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 atom types so that inter- and intra-layer +# interactions can be specified separately +read_data data.graphene-adsorbant # read lammps data file + orthogonal box = (0 0 -10) to (17.04 19.6761 40) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 129 atoms +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes +# Separate atom groups +group membrane type 1 +128 atoms in group membrane +group adsorbant type 2 +1 atoms in group adsorbant + +######################## Potential defition ######################## +pair_style hybrid/overlay kolmogorov/crespi/z 14.0 +#################################################################### +pair_coeff * * none +pair_coeff 1 2 kolmogorov/crespi/z CC.KC C C # long-range +#################################################################### + +#### Simulation settings #### +timestep 0.0001 +fix thermostat adsorbant nve +fix rigid_membrane membrane setforce 0 0 0 +compute COM1 membrane com +compute COM2 adsorbant com +############################ + +# Output +#dump 1 all xyz 100 trajec.xyz +#dump_modify 1 format line "%s %12.6f %12.6f %12.6f" element "C" "C" +thermo 100 +thermo_style custom step time etotal pe temp c_COM1[3] c_COM2[3] # spcpu +thermo_modify line one format float %14.8f + +###### Run molecular dynamics ###### +run 10000 +Neighbor list info ... + 2 neighbor list requests + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 16 + ghost atom cutoff = 16 + binsize = 8 -> bins = 3 3 7 +Memory usage per processor = 2.48399 Mbytes +Step Time TotEng PotEng Temp c_COM1[3] c_COM2[3] + 0 0.00000000 -0.02562011 -0.02562011 0.00000000 0.00000000 3.30000000 + 100 0.01000000 -0.02562011 -0.02584808 0.01377831 0.00000000 3.30302413 + 200 0.02000000 -0.02562011 -0.02650010 0.05318658 0.00000000 3.31198892 + 300 0.03000000 -0.02562011 -0.02748822 0.11290898 0.00000000 3.32658305 + 400 0.04000000 -0.02562011 -0.02868854 0.18545625 0.00000000 3.34632324 + 500 0.05000000 -0.02562011 -0.02996656 0.26269978 0.00000000 3.37059992 + 600 0.06000000 -0.02562011 -0.03120006 0.33725276 0.00000000 3.39872815 + 700 0.07000000 -0.02562011 -0.03229421 0.40338328 0.00000000 3.42999603 + 800 0.08000000 -0.02562011 -0.03318758 0.45737874 0.00000000 3.46370507 + 900 0.09000000 -0.02562011 -0.03385069 0.49745690 0.00000000 3.49919977 + 1000 0.10000000 -0.02562011 -0.03428002 0.52340564 0.00000000 3.53588638 + 1100 0.11000000 -0.02562011 -0.03449041 0.53612164 0.00000000 3.57324216 + 1200 0.12000000 -0.02562011 -0.03450775 0.53717016 0.00000000 3.61081749 + 1300 0.13000000 -0.02562011 -0.03436312 0.52842859 0.00000000 3.64823296 + 1400 0.14000000 -0.02562011 -0.03408851 0.51183115 0.00000000 3.68517357 + 1500 0.15000000 -0.02562011 -0.03371417 0.48920613 0.00000000 3.72138134 + 1600 0.16000000 -0.02562011 -0.03326714 0.46218758 0.00000000 3.75664759 + 1700 0.17000000 -0.02562011 -0.03277063 0.43217815 0.00000000 3.79080541 + 1800 0.18000000 -0.02562011 -0.03224395 0.40034589 0.00000000 3.82372274 + 1900 0.19000000 -0.02562011 -0.03170282 0.36763982 0.00000000 3.85529629 + 2000 0.20000000 -0.02562011 -0.03115972 0.33481494 0.00000000 3.88544626 + 2100 0.21000000 -0.02562011 -0.03062440 0.30246010 0.00000000 3.91411185 + 2200 0.22000000 -0.02562011 -0.03010433 0.27102702 0.00000000 3.94124749 + 2300 0.23000000 -0.02562011 -0.02960514 0.24085558 0.00000000 3.96681976 + 2400 0.24000000 -0.02562011 -0.02913096 0.21219623 0.00000000 3.99080483 + 2500 0.25000000 -0.02562011 -0.02868478 0.18522907 0.00000000 4.01318637 + 2600 0.26000000 -0.02562011 -0.02826867 0.16007955 0.00000000 4.03395384 + 2700 0.27000000 -0.02562011 -0.02788403 0.13683143 0.00000000 4.05310113 + 2800 0.28000000 -0.02562011 -0.02753171 0.11553708 0.00000000 4.07062542 + 2900 0.29000000 -0.02562011 -0.02721220 0.09622581 0.00000000 4.08652629 + 3000 0.30000000 -0.02562011 -0.02692571 0.07891041 0.00000000 4.10080498 + 3100 0.31000000 -0.02562011 -0.02667226 0.06359229 0.00000000 4.11346382 + 3200 0.32000000 -0.02562011 -0.02645177 0.05026555 0.00000000 4.12450573 + 3300 0.33000000 -0.02562011 -0.02626406 0.03892009 0.00000000 4.13393390 + 3400 0.34000000 -0.02562011 -0.02610893 0.02954399 0.00000000 4.14175142 + 3500 0.35000000 -0.02562011 -0.02598618 0.02212545 0.00000000 4.14796110 + 3600 0.36000000 -0.02562011 -0.02589566 0.01665409 0.00000000 4.15256529 + 3700 0.37000000 -0.02562011 -0.02583722 0.01312208 0.00000000 4.15556569 + 3800 0.38000000 -0.02562011 -0.02581079 0.01152492 0.00000000 4.15696329 + 3900 0.39000000 -0.02562011 -0.02581636 0.01186148 0.00000000 4.15675830 + 4000 0.40000000 -0.02562011 -0.02585398 0.01413478 0.00000000 4.15495012 + 4100 0.41000000 -0.02562011 -0.02592375 0.01835185 0.00000000 4.15153731 + 4200 0.42000000 -0.02562011 -0.02602587 0.02452390 0.00000000 4.14651764 + 4300 0.43000000 -0.02562011 -0.02616057 0.03266513 0.00000000 4.13988811 + 4400 0.44000000 -0.02562011 -0.02632813 0.04279292 0.00000000 4.13164506 + 4500 0.45000000 -0.02562011 -0.02652889 0.05492664 0.00000000 4.12178432 + 4600 0.46000000 -0.02562011 -0.02676317 0.06908643 0.00000000 4.11030130 + 4700 0.47000000 -0.02562011 -0.02703129 0.08529164 0.00000000 4.09719124 + 4800 0.48000000 -0.02562011 -0.02733352 0.10355859 0.00000000 4.08244950 + 4900 0.49000000 -0.02562011 -0.02767004 0.12389788 0.00000000 4.06607186 + 5000 0.50000000 -0.02562011 -0.02804086 0.14631034 0.00000000 4.04805502 + 5100 0.51000000 -0.02562011 -0.02844575 0.17078211 0.00000000 4.02839708 + 5200 0.52000000 -0.02562011 -0.02888415 0.19727899 0.00000000 4.00709829 + 5300 0.53000000 -0.02562011 -0.02935502 0.22573844 0.00000000 3.98416189 + 5400 0.54000000 -0.02562011 -0.02985670 0.25605986 0.00000000 3.95959511 + 5500 0.55000000 -0.02562011 -0.03038669 0.28809268 0.00000000 3.93341053 + 5600 0.56000000 -0.02562011 -0.03094143 0.32162137 0.00000000 3.90562766 + 5700 0.57000000 -0.02562011 -0.03151597 0.35634628 0.00000000 3.87627492 + 5800 0.58000000 -0.02562011 -0.03210361 0.39186361 0.00000000 3.84539210 + 5900 0.59000000 -0.02562011 -0.03269556 0.42764084 0.00000000 3.81303330 + 6000 0.60000000 -0.02562011 -0.03328042 0.46299030 0.00000000 3.77927044 + 6100 0.61000000 -0.02562011 -0.03384380 0.49704060 0.00000000 3.74419758 + 6200 0.62000000 -0.02562011 -0.03436783 0.52871353 0.00000000 3.70793588 + 6300 0.63000000 -0.02562011 -0.03483104 0.55670974 0.00000000 3.67063945 + 6400 0.64000000 -0.02562011 -0.03520832 0.57951248 0.00000000 3.63250187 + 6500 0.65000000 -0.02562011 -0.03547159 0.59542438 0.00000000 3.59376331 + 6600 0.66000000 -0.02562011 -0.03559125 0.60265655 0.00000000 3.55471782 + 6700 0.67000000 -0.02562011 -0.03553879 0.59948637 0.00000000 3.51572023 + 6800 0.68000000 -0.02562011 -0.03529110 0.58451568 0.00000000 3.47719153 + 6900 0.69000000 -0.02562011 -0.03483635 0.55703035 0.00000000 3.43962129 + 7000 0.70000000 -0.02562011 -0.03418150 0.51745146 0.00000000 3.40356509 + 7100 0.71000000 -0.02562011 -0.03336032 0.46781889 0.00000000 3.36963482 + 7200 0.72000000 -0.02562011 -0.03243997 0.41219328 0.00000000 3.33847933 + 7300 0.73000000 -0.02562011 -0.03152342 0.35679665 0.00000000 3.31075400 + 7400 0.74000000 -0.02562011 -0.03074422 0.30970201 0.00000000 3.28707906 + 7500 0.75000000 -0.02562011 -0.03025182 0.27994115 0.00000000 3.26798907 + 7600 0.76000000 -0.02562011 -0.03018799 0.27608346 0.00000000 3.25387900 + 7700 0.77000000 -0.02562011 -0.03065928 0.30456818 0.00000000 3.24495492 + 7800 0.78000000 -0.02562011 -0.03171321 0.36826788 0.00000000 3.24119821 + 7900 0.79000000 -0.02562011 -0.03332635 0.46576624 0.00000000 3.24235091 + 8000 0.80000000 -0.02562011 -0.03540847 0.59160963 0.00000000 3.24792582 + 8100 0.81000000 -0.02562011 -0.03782107 0.73742737 0.00000000 3.25723999 + 8200 0.82000000 -0.02562011 -0.04040358 0.89351498 0.00000000 3.26946524 + 8300 0.83000000 -0.02562011 -0.04299943 1.05040805 0.00000000 3.28368734 + 8400 0.84000000 -0.02562011 -0.04547588 1.20008497 0.00000000 3.29896495 + 8500 0.85000000 -0.02562011 -0.04773539 1.33664998 0.00000000 3.31438148 + 8600 0.86000000 -0.02562011 -0.04971913 1.45654768 0.00000000 3.32908572 + 8700 0.87000000 -0.02562011 -0.05140498 1.55844058 0.00000000 3.34231951 + 8800 0.88000000 -0.02562011 -0.05280154 1.64284923 0.00000000 3.35343297 + 8900 0.89000000 -0.02562011 -0.05394019 1.71166905 0.00000000 3.36188901 + 9000 0.90000000 -0.02562011 -0.05486563 1.76760281 0.00000000 3.36725955 + 9100 0.91000000 -0.02562011 -0.05562624 1.81357448 0.00000000 3.36921674 + 9200 0.92000000 -0.02562011 -0.05626439 1.85214388 0.00000000 3.36752214 + 9300 0.93000000 -0.02562011 -0.05680723 1.88495335 0.00000000 3.36201704 + 9400 0.94000000 -0.02562011 -0.05725852 1.91222952 0.00000000 3.35261669 + 9500 0.95000000 -0.02562011 -0.05759110 1.93233038 0.00000000 3.33931122 + 9600 0.96000000 -0.02562011 -0.05774152 1.94142215 0.00000000 3.32217490 + 9700 0.97000000 -0.02562011 -0.05760814 1.93336063 0.00000000 3.30138553 + 9800 0.98000000 -0.02562012 -0.05705439 1.89989139 0.00000000 3.27725394 + 9900 0.99000000 -0.02562012 -0.05592079 1.83137685 0.00000000 3.25026233 + 10000 1.00000000 -0.02562012 -0.05404919 1.71825669 0.00000000 3.22110695 +Loop time of 0.381846 on 1 procs for 10000 steps with 129 atoms + +Performance: 226.269 ns/day, 0.106 hours/ns, 26188.568 timesteps/s +131.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.30936 | 0.30936 | 0.30936 | 0.0 | 81.02 +Neigh | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.04 +Comm | 0.051287 | 0.051287 | 0.051287 | 0.0 | 13.43 +Output | 0.00181 | 0.00181 | 0.00181 | 0.0 | 0.47 +Modify | 0.005645 | 0.005645 | 0.005645 | 0.0 | 1.48 +Other | | 0.01361 | | | 3.56 + +Nlocal: 129 ave 129 max 129 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1867 ave 1867 max 1867 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 290 ave 290 max 290 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 290 +Ave neighs/atom = 2.24806 +Neighbor list builds = 1 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/USER/misc/kolmogorov_crespi_z/log.bilayer-graphene b/examples/USER/misc/kolmogorov_crespi_z/log.bilayer-graphene new file mode 100644 index 0000000000..3a5f123633 --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_z/log.bilayer-graphene @@ -0,0 +1,192 @@ +LAMMPS (17 Nov 2016) +# Initialization +units metal +boundary p p p +atom_style atomic +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 atom types so that inter- and intra-layer +# interactions can be specified separately +read_data data.bilayer-graphene # read lammps data file + orthogonal box = (0 0 -20) to (17.04 19.6761 40) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 256 atoms +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes +# Separate atom groups +group membrane type 1 +128 atoms in group membrane +group adsorbant type 2 +128 atoms in group adsorbant + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo kolmogorov/crespi/z 14.0 +#################################################################### +pair_coeff * * rebo CH.airebo C C # chemical +Reading potential file CH.airebo with DATE: 2011-10-25 +pair_coeff 1 2 kolmogorov/crespi/z CC.KC C C # long-range +#################################################################### + +#### Simulation settings #### +timestep 0.0001 +velocity all create 300.0 12345 +fix thermostat all nve +compute COM1 membrane com +compute COM2 adsorbant com +############################ + +# Output +#dump 1 all xyz 100 trajec.xyz +#dump_modify 1 format line "%s %12.6f %12.6f %12.6f" element "C" "C" +thermo 10 +thermo_style custom step time etotal pe temp c_COM1[3] c_COM2[3] # spcpu +thermo_modify line one format float %14.8f + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + 3 neighbor list requests + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 16 + ghost atom cutoff = 16 + binsize = 8 -> bins = 3 3 8 +Memory usage per processor = 3.22197 Mbytes +Step Time TotEng PotEng Temp c_COM1[3] c_COM2[3] + 0 0.00000000 -1888.67041214 -1898.55881323 300.00000000 0.00000000 3.30000000 + 10 0.00100000 -1888.67037221 -1898.21029897 289.42778520 -0.00020126 3.30020126 + 20 0.00200000 -1888.67021541 -1897.22943612 259.67456089 -0.00041357 3.30041357 + 30 0.00300000 -1888.66999308 -1895.86681311 218.34126559 -0.00063673 3.30063673 + 40 0.00400000 -1888.66978354 -1894.47163830 176.02000692 -0.00087055 3.30087055 + 50 0.00500000 -1888.66966068 -1893.37123377 142.63902862 -0.00111486 3.30111486 + 60 0.00600000 -1888.66966132 -1892.75822749 124.04127205 -0.00136952 3.30136952 + 70 0.00700000 -1888.66976974 -1892.63445751 120.28297808 -0.00163441 3.30163441 + 80 0.00800000 -1888.66992867 -1892.83467462 126.35245792 -0.00190946 3.30190946 + 90 0.00900000 -1888.67006868 -1893.11387069 134.81862145 -0.00219458 3.30219458 + 100 0.01000000 -1888.67013621 -1893.25481851 139.09272853 -0.00248973 3.30248973 + 110 0.01100000 -1888.67011201 -1893.15155790 135.96068294 -0.00279489 3.30279489 + 120 0.01200000 -1888.67001496 -1892.84002960 126.51230266 -0.00311004 3.30311004 + 130 0.01300000 -1888.66988997 -1892.47004238 115.29120968 -0.00343519 3.30343519 + 140 0.01400000 -1888.66979230 -1892.23503116 108.16426723 -0.00377038 3.30377038 + 150 0.01500000 -1888.66976478 -1892.28630583 109.72070257 -0.00411562 3.30411562 + 160 0.01600000 -1888.66982054 -1892.66640611 121.25071190 -0.00447099 3.30447099 + 170 0.01700000 -1888.66993790 -1893.28862637 140.12442721 -0.00483654 3.30483654 + 180 0.01800000 -1888.67007017 -1893.97029258 160.80119589 -0.00521235 3.30521235 + 190 0.01900000 -1888.67016712 -1894.50458787 177.00801243 -0.00559851 3.30559851 + 200 0.02000000 -1888.67019459 -1894.73890106 184.11590729 -0.00599512 3.30599512 + 210 0.02100000 -1888.67014420 -1894.62906014 180.78501932 -0.00640230 3.30640230 + 220 0.02200000 -1888.67003680 -1894.25249103 169.36370738 -0.00682016 3.30682016 + 230 0.02300000 -1888.66991386 -1893.77601613 154.91186767 -0.00724883 3.30724883 + 240 0.02400000 -1888.66982525 -1893.38995084 143.20188490 -0.00768845 3.30768845 + 250 0.02500000 -1888.66980630 -1893.23138936 138.39193056 -0.00813913 3.30813913 + 260 0.02600000 -1888.66986130 -1893.32993923 141.38012476 -0.00860097 3.30860097 + 270 0.02700000 -1888.66996305 -1893.60070606 149.59171763 -0.00907408 3.30907408 + 280 0.02800000 -1888.67006686 -1893.88587226 158.24010433 -0.00955849 3.30955849 + 290 0.02900000 -1888.67012981 -1894.02402669 162.42960292 -0.01005424 3.31005424 + 300 0.03000000 -1888.67012722 -1893.91715234 159.18726627 -0.01056129 3.31056129 + 310 0.03100000 -1888.67005731 -1893.57037242 148.66857852 -0.01107957 3.31107957 + 320 0.03200000 -1888.66994573 -1893.09358619 134.20694883 -0.01160898 3.31160898 + 330 0.03300000 -1888.66983589 -1892.66132663 121.09614207 -0.01214935 3.31214935 + 340 0.03400000 -1888.66977410 -1892.44446345 114.51869676 -0.01270046 3.31270046 + 350 0.03500000 -1888.66978826 -1892.53901235 117.38674604 -0.01326207 3.31326207 + 360 0.03600000 -1888.66987439 -1892.92337288 129.04508371 -0.01383390 3.31383390 + 370 0.03700000 -1888.66999800 -1893.46445570 145.45701555 -0.01441561 3.31441561 + 380 0.03800000 -1888.67010960 -1893.97065516 160.81100020 -0.01500688 3.31500688 + 390 0.03900000 -1888.67016540 -1894.26835818 169.84119247 -0.01560734 3.31560734 + 400 0.04000000 -1888.67014667 -1894.26967975 169.88185546 -0.01621664 3.31621664 + 410 0.04100000 -1888.67006166 -1894.00321069 161.80014280 -0.01683442 3.31683442 + 420 0.04200000 -1888.66994367 -1893.60086324 149.59707418 -0.01746033 3.31746033 + 430 0.04300000 -1888.66984058 -1893.24559841 138.82197275 -0.01809405 3.31809405 + 440 0.04400000 -1888.66979399 -1893.09727874 134.32357877 -0.01873527 3.31873527 + 450 0.04500000 -1888.66982139 -1893.22837442 138.30000378 -0.01938373 3.31938373 + 460 0.04600000 -1888.66990972 -1893.59670383 149.47191354 -0.02003918 3.32003918 + 470 0.04700000 -1888.67002173 -1894.06542598 163.68887743 -0.02070143 3.32070143 + 480 0.04800000 -1888.67011389 -1894.46010842 175.66018439 -0.02137030 3.32137030 + 490 0.04900000 -1888.67015175 -1894.63688098 181.02206322 -0.02204565 3.32204565 + 500 0.05000000 -1888.67012158 -1894.53632221 177.97216882 -0.02272740 3.32272740 + 510 0.05100000 -1888.67003762 -1894.20444731 167.90610436 -0.02341547 3.32341547 + 520 0.05200000 -1888.66993151 -1893.77231066 154.79891353 -0.02410981 3.32410981 + 530 0.05300000 -1888.66984505 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-1892.98665459 130.96590324 -0.03369323 3.33369323 + 660 0.06600000 -1888.66994245 -1893.42999868 144.41332389 -0.03446937 3.33446937 + 670 0.06700000 -1888.67005233 -1893.92310681 159.37018806 -0.03524986 3.33524986 + 680 0.06800000 -1888.67013309 -1894.29451581 170.63575808 -0.03603430 3.33603430 + 690 0.06900000 -1888.67015452 -1894.41878117 174.40514192 -0.03682229 3.33682229 + 700 0.07000000 -1888.67010897 -1894.26288036 169.67671530 -0.03761343 3.33761343 + 710 0.07100000 -1888.67001367 -1893.89812904 158.61357114 -0.03840729 3.33840729 + 720 0.07200000 -1888.66990378 -1893.47348746 145.73388454 -0.03920344 3.33920344 + 730 0.07300000 -1888.66982212 -1893.15984839 136.22099960 -0.04000148 3.34000148 + 740 0.07400000 -1888.66980109 -1893.08373746 133.91254029 -0.04080098 3.34080098 + 750 0.07500000 -1888.66984794 -1893.27755511 139.79127024 -0.04160156 3.34160156 + 760 0.07600000 -1888.66994215 -1893.66837365 151.64528967 -0.04240282 3.34240282 + 770 0.07700000 -1888.67004554 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-1894.14263950 166.02935656 -0.05275408 3.35275408 + 900 0.09000000 -1888.67002891 -1893.89014571 158.37090587 -0.05353904 3.35353904 + 910 0.09100000 -1888.66994326 -1893.55535709 148.21649469 -0.05432186 3.35432186 + 920 0.09200000 -1888.66986526 -1893.27257949 139.63979178 -0.05510247 3.35510247 + 930 0.09300000 -1888.66982730 -1893.16330891 136.32582949 -0.05588078 3.35588078 + 940 0.09400000 -1888.66984631 -1893.28643285 140.06065785 -0.05665670 3.35665670 + 950 0.09500000 -1888.66991503 -1893.61245342 149.94957268 -0.05743015 3.35743015 + 960 0.09600000 -1888.67000691 -1894.03423922 162.74316516 -0.05820101 3.35820101 + 970 0.09700000 -1888.67008649 -1894.40848025 174.09469037 -0.05896915 3.35896915 + 980 0.09800000 -1888.67012436 -1894.61056767 180.22458605 -0.05973444 3.35973444 + 990 0.09900000 -1888.67010608 -1894.58107659 179.33042338 -0.06049672 3.36049672 + 1000 0.10000000 -1888.67003981 -1894.34773305 172.25312330 -0.06125581 3.36125581 +Loop time of 2.21183 on 4 procs for 1000 steps with 256 atoms + +Performance: 3.906 ns/day, 6.144 hours/ns, 452.115 timesteps/s +120.2% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.9363 | 1.9928 | 2.0303 | 2.5 | 90.10 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.16714 | 0.20465 | 0.26123 | 7.8 | 9.25 +Output | 0.002469 | 0.0028505 | 0.003949 | 1.2 | 0.13 +Modify | 0.002423 | 0.0026275 | 0.002853 | 0.4 | 0.12 +Other | | 0.008904 | | | 0.40 + +Nlocal: 64 ave 64 max 64 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 1265 ave 1265 max 1265 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 11824 ave 11824 max 11824 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 23648 ave 23648 max 23648 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 94592 +Ave neighs/atom = 369.5 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:02