diff --git a/examples/USER/misc/kolmogorov_crespi_full/Bi_gr_AB_stack_2L_noH.data b/examples/USER/misc/kolmogorov_crespi_full/Bi_gr_AB_stack_2L_noH.data new file mode 100644 index 0000000000..756123a6f1 --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_full/Bi_gr_AB_stack_2L_noH.data @@ -0,0 +1,1372 @@ + Generate Bi-layer graphene + + 1360 atoms + + 2 atom types + + 0.000000000000000 42.599999999999994 xlo xhi + 0.000000000000000 41.811706494712695 ylo yhi + 0.000000000000000 100.000000000000000 zlo zhi + + Atoms + + 1 1 1 0.000000000000000 0.000000000000000 1.229756073373903 0.000000000000000 + 2 1 1 0.000000000000000 0.710000000000000 0.000000000000000 0.000000000000000 + 3 1 1 0.000000000000000 2.130000000000000 0.000000000000000 0.000000000000000 + 4 1 1 0.000000000000000 2.840000000000000 1.229756073373903 0.000000000000000 + 5 1 1 0.000000000000000 4.260000000000000 1.229756073373903 0.000000000000000 + 6 1 1 0.000000000000000 4.970000000000000 0.000000000000000 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mode 120000 index 0000000000..74f7f340e5 --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_full/CH.KC @@ -0,0 +1 @@ +../../../../potentials/CH.KC \ No newline at end of file diff --git a/examples/USER/misc/kolmogorov_crespi_full/CH_taper.KC b/examples/USER/misc/kolmogorov_crespi_full/CH_taper.KC new file mode 120000 index 0000000000..2693646814 --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_full/CH_taper.KC @@ -0,0 +1 @@ +../../../../potentials/CH_taper.KC \ No newline at end of file diff --git a/examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene b/examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene index c3e59337de..259604d953 100644 --- a/examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene +++ b/examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene @@ -5,21 +5,22 @@ 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 +# we use different molecule ids for each layer of hBN +# 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 + +read_data Bi_gr_AB_stack_2L_noH.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 +group layer1 molecule 1 +group layer2 molecule 2 ######################## Potential defition ######################## -pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0 +pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0 1 #################################################################### -pair_coeff * * rebo CH.rebo NULL C # chemical -pair_coeff * * kolmogorov/crespi/full CC.KC-full C C # long range +pair_coeff * * rebo CH.rebo C C # chemical +pair_coeff * * kolmogorov/crespi/full CH_taper.KC C C # long range #################################################################### # Neighbor update settings neighbor 2.0 bin @@ -27,34 +28,25 @@ 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 +timestep 0.001 +velocity all create 300.0 12345 -compute 0 all pair rebo -compute 1 all pair kolmogorov/crespi/full -variable REBO equal c_0 -variable KC equal c_1 +compute 0 all pair rebo +compute 1 all pair kolmogorov/crespi/full +variable REBO equal c_0 # REBO energy +variable KC equal c_1 # total interlayer energy +variable Evdw equal c_1[1] # attractive energy +variable Erep equal c_1[2] # repulsive energy ############################ # Output thermo 100 -thermo_style custom step 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 %.10f -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 +thermo_style custom step cpu etotal pe ke v_REBO v_KC v_Erep v_Evdw temp +thermo_modify line one format float %.16f +thermo_modify flush yes norm no lost warn ###### Run molecular dynamics ###### -run 1000 +fix thermostat all nve +run 1000 diff --git a/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.1 b/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.1 new file mode 100644 index 0000000000..f400df565c --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.1 @@ -0,0 +1,129 @@ +LAMMPS (5 Jun 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88) + 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 different molecule ids for each layer of hBN +# so that inter- and intra-layer +# interactions can be specified separately + +read_data Bi_gr_AB_stack_2L_noH.data + orthogonal box = (0 0 0) to (42.6 41.8117 100) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1360 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000143357 secs + read_data CPU = 0.00128686 secs +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group layer1 molecule 1 +680 atoms in group layer1 +group layer2 molecule 2 +680 atoms in group layer2 + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0 1 +#################################################################### +pair_coeff * * rebo CH.rebo C C # chemical +Reading potential file CH.rebo with DATE: 2018-7-3 +pair_coeff * * kolmogorov/crespi/full CH_taper.KC C C # long range +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 + +compute 0 all pair rebo +compute 1 all pair kolmogorov/crespi/full +variable REBO equal c_0 # REBO energy +variable KC equal c_1 # total interlayer energy +variable Evdw equal c_1[1] # attractive energy +variable Erep equal c_1[2] # repulsive energy + +############################ + +# Output +thermo 100 +thermo_style custom step cpu etotal pe ke v_REBO v_KC v_Erep v_Evdw temp +thermo_modify line one format float %.16f +thermo_modify flush yes norm no lost warn + +###### Run molecular dynamics ###### +fix thermostat all nve +run 1000 +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 + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (2) pair kolmogorov/crespi/full, perpetual, copy from (1) + attributes: full, newton on, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 17.21 | 17.21 | 17.21 Mbytes +Step CPU TotEng PotEng KinEng v_REBO v_KC v_Erep v_Evdw Temp + 0 0.0000000000000000 -10037.7640583248121402 -10090.4634194413119985 52.6993611164999436 -10057.1894932863488066 -33.2739261549639664 35.9559834316876348 -69.2299095866357561 299.9999999999996589 + 100 5.3877589240437374 -10037.5122858156355505 -10065.4637593850693520 27.9514735694345475 -10032.2132655062632693 -33.2504938788055995 25.2100699045900747 -58.4605637833913789 159.1184768311149185 + 200 10.7755050340201706 -10037.4414086674350983 -10061.6271012692632212 24.1856926018286202 -10028.9093252939674130 -32.7177759752951403 18.5366534598604176 -51.2544294351563394 137.6811336385792970 + 300 16.1665089030284435 -10037.4824653300311184 -10064.2845326005663082 26.8020672705344225 -10030.9195389405322203 -33.3649936600345924 26.3639208740001152 -59.7289145340284122 152.5752876469470891 + 400 21.5454839280573651 -10037.5105626329259394 -10064.8769084956420556 27.3663458627154164 -10031.8478821022799821 -33.0290263933626349 36.6142885774199272 -69.6433149707719963 155.7875386888538571 + 500 26.9370588400634006 -10037.5010433785082569 -10064.8363209936451312 27.3352776151367571 -10031.4417172103931080 -33.3946037832518243 26.2980262321670750 -59.6926300154142595 155.6106774503846850 + 600 32.4204196080099791 -10037.4817772372425679 -10064.1925798287738871 26.7108025915316247 -10031.4376178099264507 -32.7549620188478201 18.5745873777024606 -51.3295493965519327 152.0557480714992380 + 700 37.8001567909959704 -10037.4834430268438155 -10064.1291975032218033 26.6457544763788299 -10030.8722888097800023 -33.2569086934421492 25.2322818106646771 -58.4891905041015008 151.6854507067418467 + 800 43.1622281169984490 -10037.5047888097760733 -10064.8671187128948077 27.3623299031188978 -10031.9815058608437539 -32.8856128520517217 36.5236695083771536 -69.4092823604148350 155.7646771616279011 + 900 48.5261204120470211 -10037.5068323940176924 -10065.3998155271074211 27.8929831330889542 -10032.1734374829957233 -33.2263780441125931 27.7314849391008309 -60.9578629832065317 158.7855101588076820 + 1000 53.8888844919856638 -10037.4811494880468672 -10064.0099109142265661 26.5287614261789670 -10031.3325267421259923 -32.6773841721003464 18.9005970229871600 -51.5779811950879434 151.0194480396057202 +Loop time of 53.8889 on 1 procs for 1000 steps with 1360 atoms + +Performance: 1.603 ns/day, 14.969 hours/ns, 18.557 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 53.836 | 53.836 | 53.836 | 0.0 | 99.90 +Bond | 0.00043479 | 0.00043479 | 0.00043479 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.032452 | 0.032452 | 0.032452 | 0.0 | 0.06 +Output | 0.00058326 | 0.00058326 | 0.00058326 | 0.0 | 0.00 +Modify | 0.0094135 | 0.0094135 | 0.0094135 | 0.0 | 0.02 +Other | | 0.009815 | | | 0.02 + +Nlocal: 1360 ave 1360 max 1360 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7964 ave 7964 max 7964 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.037e+06 ave 1.037e+06 max 1.037e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1037000 +Ave neighs/atom = 762.5 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:54 diff --git a/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.4 b/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.4 new file mode 100644 index 0000000000..ebb2c8c3fa --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.4 @@ -0,0 +1,129 @@ +LAMMPS (5 Jun 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88) + 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 different molecule ids for each layer of hBN +# so that inter- and intra-layer +# interactions can be specified separately + +read_data Bi_gr_AB_stack_2L_noH.data + orthogonal box = (0 0 0) to (42.6 41.8117 100) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1360 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000245051 secs + read_data CPU = 0.00257704 secs +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group layer1 molecule 1 +680 atoms in group layer1 +group layer2 molecule 2 +680 atoms in group layer2 + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0 1 +#################################################################### +pair_coeff * * rebo CH.rebo C C # chemical +Reading potential file CH.rebo with DATE: 2018-7-3 +pair_coeff * * kolmogorov/crespi/full CH_taper.KC C C # long range +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 + +compute 0 all pair rebo +compute 1 all pair kolmogorov/crespi/full +variable REBO equal c_0 # REBO energy +variable KC equal c_1 # total interlayer energy +variable Evdw equal c_1[1] # attractive energy +variable Erep equal c_1[2] # repulsive energy + +############################ + +# Output +thermo 100 +thermo_style custom step cpu etotal pe ke v_REBO v_KC v_Erep v_Evdw temp +thermo_modify line one format float %.16f +thermo_modify flush yes norm no lost warn + +###### Run molecular dynamics ###### +fix thermostat all nve +run 1000 +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 + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (2) pair kolmogorov/crespi/full, perpetual, copy from (1) + attributes: full, newton on, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 9.878 | 9.878 | 9.878 Mbytes +Step CPU TotEng PotEng KinEng v_REBO v_KC v_Erep v_Evdw Temp + 0 0.0000000000000000 -10037.7640583250176860 -10090.4634194415175443 52.6993611164999933 -10057.1894932866325689 -33.2739261548851388 35.9559834317043467 -69.2299095866038954 299.9999999999999432 + 100 1.5180600649910048 -10037.5122858156355505 -10065.4637593850711710 27.9514735694348637 -10032.2132655062741833 -33.2504938787968172 25.2100699046001573 -58.4605637833912795 159.1184768311167090 + 200 3.0089348420733586 -10037.4414086674296414 -10061.6271012692577642 24.1856926018279914 -10028.9093252939601371 -32.7177759752976272 18.5366534598677504 -51.2544294351567515 137.6811336385757158 + 300 4.5315427089808509 -10037.4824653300020145 -10064.2845326005372044 26.8020672705348311 -10030.9195389405158494 -33.3649936600211205 26.3639208740115549 -59.7289145340278722 152.5752876469494197 + 400 6.0353655620710924 -10037.5105626329095685 -10064.8769084956238657 27.3663458627148124 -10031.8478821022818011 -33.0290263933414394 36.6142885774347562 -69.6433149707726074 155.7875386888504181 + 500 7.5396006110822782 -10037.5010433784900670 -10064.8363209936269413 27.3352776151361780 -10031.4417172103858320 -33.3946037832416351 26.2980262321774489 -59.6926300154146787 155.6106774503813881 + 600 9.2617433650884777 -10037.4817772372534819 -10064.1925798287848011 26.7108025915320830 -10031.4376178099319077 -32.7549620188514226 18.5745873777100208 -51.3295493965524017 152.0557480715018528 + 700 10.7484918619738892 -10037.4834430268347205 -10064.1291975032127084 26.6457544763787268 -10030.8722888097836403 -33.2569086934306739 25.2322818106757047 -58.4891905041008613 151.6854507067412499 + 800 12.2509897360578179 -10037.5047888097869873 -10064.8671187129039026 27.3623299031166667 -10031.9815058608728577 -32.8856128520297801 36.5236695083899718 -69.4092823604150908 155.7646771616151966 + 900 13.7584852169966325 -10037.5068323939758557 -10065.3998155270637653 27.8929831330881477 -10032.1734374829648004 -33.2263780440982259 27.7314849391120788 -60.9578629832060841 158.7855101588031062 + 1000 15.2755981830414385 -10037.4811494880432292 -10064.0099109142211091 26.5287614261777058 -10031.3325267421205353 -32.6773841721017888 18.9005970229946634 -51.5779811950868776 151.0194480395985295 +Loop time of 15.2757 on 4 procs for 1000 steps with 1360 atoms + +Performance: 5.656 ns/day, 4.243 hours/ns, 65.464 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 | 13.985 | 14.446 | 14.823 | 7.9 | 94.57 +Bond | 0.00040979 | 0.00042456 | 0.00046059 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.43692 | 0.81428 | 1.2749 | 33.2 | 5.33 +Output | 0.00028016 | 0.00037143 | 0.00063561 | 0.0 | 0.00 +Modify | 0.0045586 | 0.0046468 | 0.0047903 | 0.1 | 0.03 +Other | | 0.01041 | | | 0.07 + +Nlocal: 340 ave 340 max 340 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 4628 ave 4628 max 4628 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 259250 ave 259250 max 259250 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1037000 +Ave neighs/atom = 762.5 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:15