benchmark test for shift=0
This commit is contained in:
Wengen Ouyang
189
examples/USER/misc/tersoff_shift/shift0_0K_after_change.lmp
Normal file
189
examples/USER/misc/tersoff_shift/shift0_0K_after_change.lmp
Normal file
@ -0,0 +1,189 @@
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LAMMPS (30 Nov 2020)
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# Initialization
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units metal
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boundary p p p
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atom_style charge
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processors * * 1 # domain decomposition over x and y
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# System and atom definition
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# we use different molecule ids for each layer of hBN
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# so that inter- and intra-layer
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# interactions can be specified separately
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read_data hBN-momolayer-5nm.data
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Reading data file ...
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orthogonal box = (0.0000000 0.0000000 0.0000000) to (46.152980 48.443364 100.00000)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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880 atoms
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read_data CPU = 0.005 seconds
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mass 1 10.8110 # boron mass (g/mole) | membrane
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mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate
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######################## Potential defition ########################
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pair_style tersoff shift 0.00
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pair_coeff * * BNC.tersoff B N
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Reading tersoff potential file BNC.tersoff with DATE: 2013-03-21
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####################################################################
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# Neighbor update settings
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neighbor 2.0 bin
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neigh_modify every 1
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neigh_modify delay 0
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neigh_modify check yes
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#### Simulation settings ####
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timestep 0.001
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#velocity all create 300.0 12345 loop geom
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fix thermostat all nve
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############# Output ###############
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thermo 100
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thermo_style custom step etotal pe ke temp
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#thermo_modify lost warn
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thermo_modify line one format float %20.16g lost warn
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###### Run molecular dynamics ######
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run 10000
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Neighbor list info ...
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update every 1 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 4.1
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ghost atom cutoff = 4.1
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binsize = 2.05, bins = 23 24 49
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair tersoff, perpetual
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attributes: full, newton on
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.670 | 3.670 | 3.670 Mbytes
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Step TotEng PotEng KinEng Temp
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0 -6551.83758440293 -6551.83758440293 0 0
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100 -6551.840380657681 -6552.044977305669 0.2045966479884039 1.800715074874129
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200 -6551.841530763759 -6552.090075168948 0.2485444051890892 2.187512168943174
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300 -6551.841665139357 -6552.078462099445 0.2367969600872313 2.084119460928863
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400 -6551.841676603799 -6552.08034358658 0.2386669827813768 2.100578078842757
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500 -6551.841509448263 -6552.056119528737 0.214610080474919 1.888846229548393
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||||
600 -6551.84142207987 -6552.093343113157 0.2519210332867522 2.217230862663171
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700 -6551.841781375172 -6552.084992531813 0.2432111566407525 2.140572685068615
|
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800 -6551.842091951669 -6552.081838526557 0.2397465748869133 2.110079885437677
|
||||
900 -6551.841666912234 -6552.080304400616 0.2386374883815078 2.100318489983454
|
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1000 -6551.840715616244 -6552.05728371738 0.2165681011355425 1.906079343361184
|
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1100 -6551.842074126828 -6552.106004260123 0.2639301332949162 2.322926472209997
|
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1200 -6551.842188603395 -6552.098297277812 0.2561086744172286 2.254087519827168
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1300 -6551.841260308251 -6552.048152704549 0.2068923962986277 1.820920628733306
|
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1400 -6551.842388324547 -6552.124269628291 0.2818813037440244 2.480919985579661
|
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1500 -6551.841440278005 -6552.064748455734 0.2233081777285259 1.965400733257461
|
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1600 -6551.8417543223 -6552.076279064868 0.2345247425673758 2.064121008453587
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1700 -6551.841597438737 -6552.076569576668 0.2349721379309549 2.068058666198944
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1800 -6551.842162898317 -6552.070358112199 0.2281952138816812 2.008412971038309
|
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1900 -6551.84187033836 -6552.097949414831 0.2560790764696407 2.253827019614037
|
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2000 -6551.84242954704 -6552.100561654162 0.2581321071230393 2.271896344224688
|
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2100 -6551.842712691072 -6552.109703914991 0.2669912239185734 2.349868028123894
|
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2200 -6551.842406987503 -6552.121813176925 0.2794061894218752 2.459135778869765
|
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2300 -6551.841269625166 -6552.048494026282 0.2072244011164852 1.823842700459919
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2400 -6551.842117146576 -6552.084812413302 0.2426952667257221 2.136032186697286
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2500 -6551.841419956284 -6552.050012185658 0.208592229374837 1.83588135792997
|
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2600 -6551.842346075463 -6552.105596047079 0.263249971615804 2.316940169887984
|
||||
2700 -6551.842399232389 -6552.124147695869 0.281748463480716 2.479750819481185
|
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2800 -6551.842119881001 -6552.085857478666 0.2437375976646823 2.145206046842344
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2900 -6551.842771389507 -6552.134521205791 0.291749816284512 2.567775657326773
|
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3000 -6551.842975253373 -6552.140179022041 0.2972037686681092 2.615777491038857
|
||||
3100 -6551.843221488605 -6552.150979194405 0.3077577057997783 2.708665785539887
|
||||
3200 -6551.841490626381 -6552.051081317435 0.2095906910548411 1.84466911186702
|
||||
3300 -6551.840943019135 -6552.052447647754 0.2115046286187543 1.861514237423045
|
||||
3400 -6551.841023714494 -6552.077249795139 0.2362260806460777 2.079094983618369
|
||||
3500 -6551.841577153114 -6552.077968261821 0.236391108706599 2.080547443955719
|
||||
3600 -6551.842252635392 -6552.086062007893 0.2438093725005731 2.145837758213258
|
||||
3700 -6551.842253480576 -6552.103458348384 0.2612048678080091 2.298940611769186
|
||||
3800 -6551.841299048828 -6552.058453975489 0.21715492666169 1.911244166840182
|
||||
3900 -6551.842314033157 -6552.097157445554 0.2548434123970678 2.242951577885938
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4000 -6551.841574891869 -6552.082093672056 0.2405187801868552 2.116876290648488
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||||
4100 -6551.842382579084 -6552.079615297427 0.2372327183428749 2.087954697075952
|
||||
4200 -6551.841658347794 -6552.086081658687 0.2444233108932888 2.15124120997885
|
||||
4300 -6551.841497991208 -6552.04942232197 0.2079243307627577 1.830002986455737
|
||||
4400 -6551.842107941061 -6552.10024928027 0.2581413392090596 2.271977598520067
|
||||
4500 -6551.8422545168 -6552.111086664895 0.2688321480959159 2.366070541461399
|
||||
4600 -6551.841904346708 -6552.101873923228 0.2599695765197279 2.288068451024916
|
||||
4700 -6551.841053059403 -6552.066907635815 0.2258545764122718 1.987812334530229
|
||||
4800 -6551.841371115727 -6552.053505472334 0.2121343566070521 1.867056658047954
|
||||
4900 -6551.841937984535 -6552.109592091871 0.2676541073373525 2.355702259411726
|
||||
5000 -6551.840851981332 -6552.044390859077 0.2035388777453223 1.791405328887585
|
||||
5100 -6551.841070214648 -6552.067367827813 0.2262976131654189 1.991711630867481
|
||||
5200 -6551.841571466906 -6552.093712758334 0.2521412914275312 2.21916941912714
|
||||
5300 -6551.841486906651 -6552.072873466473 0.2313865598219879 2.036500942177379
|
||||
5400 -6551.843256267483 -6552.145005653151 0.3017493856685349 2.655784798772142
|
||||
5500 -6551.84270158117 -6552.134517274862 0.2918156936907907 2.568355463690886
|
||||
5600 -6551.84163985875 -6552.056711349013 0.2150714902632286 1.892907232354023
|
||||
5700 -6551.840381085197 -6552.022179207645 0.1817981224477595 1.600058568379124
|
||||
5800 -6551.84149868601 -6552.080251188141 0.2387525021317378 2.101330759714621
|
||||
5900 -6551.841216854843 -6552.0591162927 0.2178994378571792 1.917796828119392
|
||||
6000 -6551.84110540275 -6552.060295375414 0.219189972664102 1.929155203265438
|
||||
6100 -6551.841467351862 -6552.058791306032 0.2173239541699279 1.912731827489293
|
||||
6200 -6551.841806857639 -6552.096852253635 0.255045395995332 2.244729294744194
|
||||
6300 -6551.841325410201 -6552.081736713376 0.2404113031749354 2.115930353960526
|
||||
6400 -6551.842446147665 -6552.103937221988 0.2614910743220556 2.30145959919854
|
||||
6500 -6551.841597832866 -6552.080016016779 0.238418183913426 2.098388327072454
|
||||
6600 -6551.840665386509 -6552.039901358558 0.1992359720502438 1.753534194501607
|
||||
6700 -6551.841124220146 -6552.070638049088 0.2295138289419996 2.020018488725998
|
||||
6800 -6551.841838744499 -6552.088979374696 0.2471406301962878 2.175157133725724
|
||||
6900 -6551.841772926266 -6552.088344114766 0.2465711885006183 2.1701453104347
|
||||
7000 -6551.84156512443 -6552.098852551235 0.2572874268055971 2.264462065139365
|
||||
7100 -6551.842478978843 -6552.107722805476 0.265243826633506 2.334488672381989
|
||||
7200 -6551.841537901573 -6552.094268243856 0.2527303422832519 2.22435382838405
|
||||
7300 -6551.841978201499 -6552.098139567791 0.2561613662916175 2.254551276459881
|
||||
7400 -6551.842490520111 -6552.108093934785 0.2656034146743838 2.337653512140213
|
||||
7500 -6551.841813216483 -6552.0731438128 0.2313305963161162 2.036008390956932
|
||||
7600 -6551.841416054815 -6552.07249289806 0.2310768432453098 2.03377503579501
|
||||
7700 -6551.84270195916 -6552.135183767966 0.2924818088062866 2.574218138088869
|
||||
7800 -6551.842416886451 -6552.114877572559 0.2724606861074197 2.398006368178555
|
||||
7900 -6551.842013616702 -6552.083631656249 0.2416180395465499 2.126551194512558
|
||||
8000 -6551.841352982264 -6552.048052020459 0.2066990381952127 1.819218827383714
|
||||
8100 -6551.842271877219 -6552.119901127442 0.277629250222883 2.443496416083425
|
||||
8200 -6551.841218957631 -6552.054157401546 0.2129384439153412 1.874133666160194
|
||||
8300 -6551.841581833686 -6552.076372929738 0.2347910960514888 2.066465263546733
|
||||
8400 -6551.841448567779 -6552.06355122901 0.2221026612302909 1.954790629168639
|
||||
8500 -6551.840423567605 -6552.04780826226 0.2073846946551181 1.825253490882241
|
||||
8600 -6551.841747604018 -6552.097807093885 0.2560594898680117 2.25365463219144
|
||||
8700 -6551.843382701345 -6552.16148330718 0.3181006058349412 2.799696680690669
|
||||
8800 -6551.843079858301 -6552.134975688002 0.2918958297006768 2.569060764205146
|
||||
8900 -6551.842041173826 -6552.090533622544 0.2484924487182639 2.187054884812802
|
||||
9000 -6551.841666657881 -6552.124145601612 0.2824789437309745 2.486179990298357
|
||||
9100 -6551.841718135492 -6552.069395244891 0.2276771093996659 2.003852981613762
|
||||
9200 -6551.842077607607 -6552.082979717109 0.2409021095014363 2.120250084316146
|
||||
9300 -6551.842138891938 -6552.099457878667 0.257318986728701 2.264739833274149
|
||||
9400 -6551.842439500782 -6552.134922812212 0.2924833114297478 2.574231363118433
|
||||
9500 -6551.841065245899 -6552.07399886701 0.2329336211114915 2.050117082095376
|
||||
9600 -6551.842249869504 -6552.08790605379 0.2456561842850767 2.162092090107294
|
||||
9700 -6551.842315222852 -6552.104235020752 0.2619197978998719 2.305232921083908
|
||||
9800 -6551.842195410218 -6552.108615477006 0.2664200667886112 2.344841106792793
|
||||
9900 -6551.841488257895 -6552.075829625207 0.234341367311278 2.062507069069629
|
||||
10000 -6551.841363981865 -6552.056912781978 0.2155488001135793 1.897108176266659
|
||||
Loop time of 15.4494 on 1 procs for 10000 steps with 880 atoms
|
||||
|
||||
Performance: 55.924 ns/day, 0.429 hours/ns, 647.273 timesteps/s
|
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99.2% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
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MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
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||||
---------------------------------------------------------------
|
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Pair | 15.071 | 15.071 | 15.071 | 0.0 | 97.55
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.11306 | 0.11306 | 0.11306 | 0.0 | 0.73
|
||||
Output | 0.057197 | 0.057197 | 0.057197 | 0.0 | 0.37
|
||||
Modify | 0.12765 | 0.12765 | 0.12765 | 0.0 | 0.83
|
||||
Other | | 0.08016 | | | 0.52
|
||||
|
||||
Nlocal: 880.000 ave 880 max 880 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1518.00 ave 1518 max 1518 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0.00000 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 15840.0 ave 15840 max 15840 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 15840
|
||||
Ave neighs/atom = 18.000000
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:15
|
||||
189
examples/USER/misc/tersoff_shift/shift0_0K_before_change.lmp
Normal file
189
examples/USER/misc/tersoff_shift/shift0_0K_before_change.lmp
Normal file
@ -0,0 +1,189 @@
|
||||
LAMMPS (30 Nov 2020)
|
||||
# Initialization
|
||||
units metal
|
||||
boundary p p p
|
||||
atom_style charge
|
||||
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 hBN-momolayer-5nm.data
|
||||
Reading data file ...
|
||||
orthogonal box = (0.0000000 0.0000000 0.0000000) to (46.152980 48.443364 100.00000)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
880 atoms
|
||||
read_data CPU = 0.010 seconds
|
||||
mass 1 10.8110 # boron mass (g/mole) | membrane
|
||||
mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate
|
||||
|
||||
######################## Potential defition ########################
|
||||
pair_style tersoff shift 0.00
|
||||
pair_coeff * * BNC.tersoff B N
|
||||
Reading tersoff potential file BNC.tersoff with DATE: 2013-03-21
|
||||
####################################################################
|
||||
# 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 loop geom
|
||||
fix thermostat all nve
|
||||
|
||||
############# Output ###############
|
||||
thermo 100
|
||||
thermo_style custom step etotal pe ke temp
|
||||
#thermo_modify lost warn
|
||||
thermo_modify line one format float %20.16g lost warn
|
||||
|
||||
###### 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 = 4.1
|
||||
ghost atom cutoff = 4.1
|
||||
binsize = 2.05, bins = 23 24 49
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair tersoff, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.670 | 3.670 | 3.670 Mbytes
|
||||
Step TotEng PotEng KinEng Temp
|
||||
0 -6551.83758440293 -6551.83758440293 0 0
|
||||
100 -6551.840380657675 -6552.044977305663 0.2045966479885492 1.800715074875407
|
||||
200 -6551.841530763754 -6552.090075168943 0.248544405189058 2.187512168942899
|
||||
300 -6551.841665139352 -6552.078462099439 0.2367969600871777 2.084119460928391
|
||||
400 -6551.841676603811 -6552.080343586593 0.2386669827815819 2.100578078844562
|
||||
500 -6551.841509448283 -6552.056119528758 0.2146100804749217 1.888846229548417
|
||||
600 -6551.841422079857 -6552.093343113143 0.2519210332866499 2.21723086266227
|
||||
700 -6551.841781375156 -6552.084992531796 0.2432111566407268 2.140572685068389
|
||||
800 -6551.842091951654 -6552.081838526541 0.239746574886935 2.110079885437867
|
||||
900 -6551.84166691225 -6552.080304400632 0.238637488381806 2.100318489986079
|
||||
1000 -6551.840715616278 -6552.057283717414 0.2165681011355479 1.906079343361231
|
||||
1100 -6551.842074126798 -6552.106004260093 0.2639301332949472 2.322926472210271
|
||||
1200 -6551.842188603373 -6552.09829727779 0.2561086744169245 2.254087519824492
|
||||
1300 -6551.841260308244 -6552.048152704542 0.2068923962981048 1.820920628728703
|
||||
1400 -6551.842388324547 -6552.124269628291 0.281881303743822 2.480919985577879
|
||||
1500 -6551.841440278005 -6552.064748455734 0.223308177728463 1.965400733256908
|
||||
1600 -6551.841754322276 -6552.076279064843 0.2345247425674623 2.064121008454348
|
||||
1700 -6551.841597438728 -6552.076569576659 0.234972137931356 2.068058666202475
|
||||
1800 -6551.842162898327 -6552.070358112208 0.2281952138814133 2.008412971035951
|
||||
1900 -6551.841870338358 -6552.097949414828 0.256079076469683 2.25382701961441
|
||||
2000 -6551.842429547002 -6552.100561654125 0.2581321071226317 2.271896344221101
|
||||
2100 -6551.842712691104 -6552.109703915022 0.2669912239183665 2.349868028122073
|
||||
2200 -6551.842406987498 -6552.12181317692 0.2794061894219664 2.459135778870568
|
||||
2300 -6551.84126962517 -6552.048494026286 0.2072244011164842 1.82384270045991
|
||||
2400 -6551.842117146578 -6552.084812413304 0.2426952667259989 2.136032186699723
|
||||
2500 -6551.841419956272 -6552.050012185648 0.2085922293750494 1.835881357931839
|
||||
2600 -6551.842346075456 -6552.105596047072 0.2632499716163478 2.316940169892771
|
||||
2700 -6551.842399232399 -6552.12414769588 0.2817484634815423 2.479750819488458
|
||||
2800 -6551.842119881037 -6552.085857478702 0.2437375976644999 2.145206046840739
|
||||
2900 -6551.842771389523 -6552.134521205808 0.2917498162843085 2.567775657324982
|
||||
3000 -6551.842975253355 -6552.140179022022 0.2972037686674449 2.615777491033011
|
||||
3100 -6551.843221488635 -6552.150979194435 0.3077577057991795 2.708665785534617
|
||||
3200 -6551.841490626377 -6552.051081317432 0.2095906910551273 1.844669111869539
|
||||
3300 -6551.840943019134 -6552.052447647752 0.2115046286183096 1.861514237419131
|
||||
3400 -6551.841023714474 -6552.077249795121 0.2362260806464103 2.079094983621296
|
||||
3500 -6551.841577153113 -6552.077968261819 0.2363911087072423 2.080547443961381
|
||||
3600 -6551.842252635407 -6552.086062007908 0.243809372501 2.145837758217015
|
||||
3700 -6551.842253480545 -6552.103458348352 0.2612048678077153 2.2989406117666
|
||||
3800 -6551.841299048841 -6552.058453975504 0.217154926662102 1.911244166843808
|
||||
3900 -6551.842314033152 -6552.09715744555 0.2548434123974149 2.242951577888993
|
||||
4000 -6551.841574891866 -6552.082093672053 0.240518780186816 2.116876290648143
|
||||
4100 -6551.842382579098 -6552.07961529744 0.2372327183423541 2.087954697071368
|
||||
4200 -6551.841658347791 -6552.086081658685 0.2444233108935672 2.151241209981301
|
||||
4300 -6551.841497991205 -6552.049422321968 0.2079243307627966 1.830002986456079
|
||||
4400 -6551.842107941071 -6552.100249280281 0.258141339210149 2.271977598529656
|
||||
4500 -6551.842254516814 -6552.111086664911 0.2688321480965075 2.366070541466605
|
||||
4600 -6551.841904346704 -6552.101873923224 0.2599695765198525 2.288068451026013
|
||||
4700 -6551.841053059394 -6552.066907635806 0.2258545764124127 1.987812334531469
|
||||
4800 -6551.841371115715 -6552.053505472321 0.2121343566071444 1.867056658048765
|
||||
4900 -6551.841937984542 -6552.10959209188 0.2676541073377136 2.355702259414904
|
||||
5000 -6551.840851981356 -6552.044390859101 0.2035388777453816 1.791405328888107
|
||||
5100 -6551.84107021463 -6552.067367827796 0.2262976131661503 1.991711630873918
|
||||
5200 -6551.841571466929 -6552.093712758357 0.2521412914275926 2.219169419127681
|
||||
5300 -6551.841486906684 -6552.072873466504 0.2313865598208315 2.0365009421672
|
||||
5400 -6551.843256267489 -6552.145005653157 0.301749385667876 2.655784798766343
|
||||
5500 -6551.842701581178 -6552.134517274868 0.2918156936899855 2.568355463683798
|
||||
5600 -6551.841639858768 -6552.05671134903 0.2150714902622646 1.89290723234554
|
||||
5700 -6551.840381085204 -6552.022179207651 0.1817981224471618 1.600058568373864
|
||||
5800 -6551.84149868602 -6552.080251188151 0.2387525021313672 2.10133075971136
|
||||
5900 -6551.841216854823 -6552.059116292681 0.2178994378578295 1.917796828125116
|
||||
6000 -6551.841105402759 -6552.060295375423 0.2191899726639463 1.929155203264068
|
||||
6100 -6551.841467351845 -6552.058791306014 0.2173239541699141 1.912731827489171
|
||||
6200 -6551.84180685766 -6552.096852253655 0.2550453959949585 2.244729294740907
|
||||
6300 -6551.841325410204 -6552.081736713378 0.2404113031737515 2.115930353950106
|
||||
6400 -6551.842446147646 -6552.103937221967 0.2614910743216328 2.301459599194818
|
||||
6500 -6551.841597832877 -6552.08001601679 0.2384181839130139 2.098388327068827
|
||||
6600 -6551.840665386511 -6552.03990135856 0.1992359720486526 1.753534194487602
|
||||
6700 -6551.841124220147 -6552.070638049088 0.2295138289412654 2.020018488719537
|
||||
6800 -6551.84183874451 -6552.088979374706 0.2471406301954893 2.175157133718697
|
||||
6900 -6551.841772926283 -6552.088344114783 0.2465711885001868 2.170145310430902
|
||||
7000 -6551.841565124399 -6552.098852551203 0.2572874268047295 2.264462065131728
|
||||
7100 -6551.842478978844 -6552.107722805476 0.2652438266325029 2.33448867237316
|
||||
7200 -6551.841537901552 -6552.094268243835 0.2527303422828399 2.224353828380424
|
||||
7300 -6551.841978201506 -6552.098139567796 0.2561613662905221 2.254551276450241
|
||||
7400 -6551.842490520123 -6552.108093934797 0.2656034146740798 2.337653512137538
|
||||
7500 -6551.841813216477 -6552.073143812793 0.2313305963159736 2.036008390955676
|
||||
7600 -6551.841416054795 -6552.072492898041 0.2310768432451864 2.033775035793925
|
||||
7700 -6551.842701959146 -6552.135183767952 0.2924818088060412 2.57421813808671
|
||||
7800 -6551.842416886457 -6552.114877572564 0.2724606861073949 2.398006368178336
|
||||
7900 -6551.842013616739 -6552.083631656285 0.2416180395461416 2.126551194508965
|
||||
8000 -6551.841352982271 -6552.048052020466 0.2066990381941355 1.819218827374234
|
||||
8100 -6551.842271877225 -6552.119901127448 0.277629250222223 2.443496416077616
|
||||
8200 -6551.841218957637 -6552.054157401552 0.21293844391568 1.874133666163176
|
||||
8300 -6551.841581833704 -6552.076372929756 0.2347910960513656 2.066465263545649
|
||||
8400 -6551.841448567787 -6552.063551229018 0.2221026612311725 1.954790629176398
|
||||
8500 -6551.840423567618 -6552.047808262273 0.207384694655468 1.825253490885321
|
||||
8600 -6551.841747604003 -6552.097807093872 0.2560594898684815 2.253654632195575
|
||||
8700 -6551.84338270136 -6552.161483307194 0.3181006058341286 2.799696680683518
|
||||
8800 -6551.84307985832 -6552.13497568802 0.2918958296999429 2.569060764198686
|
||||
8900 -6551.842041173815 -6552.090533622533 0.248492448717636 2.187054884807275
|
||||
9000 -6551.841666657886 -6552.124145601616 0.2824789437295646 2.486179990285949
|
||||
9100 -6551.841718135503 -6552.069395244903 0.2276771093994469 2.003852981611835
|
||||
9200 -6551.842077607612 -6552.082979717114 0.2409021095020737 2.120250084321757
|
||||
9300 -6551.842138891918 -6552.099457878646 0.2573189867283065 2.264739833270677
|
||||
9400 -6551.84243950078 -6552.134922812209 0.2924833114292827 2.574231363114341
|
||||
9500 -6551.84106524592 -6552.07399886703 0.2329336211107529 2.050117082088875
|
||||
9600 -6551.84224986949 -6552.087906053775 0.2456561842848073 2.162092090104924
|
||||
9700 -6551.842315222883 -6552.104235020783 0.2619197978994303 2.305232921080021
|
||||
9800 -6551.842195410193 -6552.108615476982 0.2664200667882263 2.344841106789405
|
||||
9900 -6551.841488257887 -6552.075829625198 0.2343413673108504 2.062507069065866
|
||||
10000 -6551.84136398189 -6552.056912782002 0.2155488001116745 1.897108176249894
|
||||
Loop time of 14.1489 on 1 procs for 10000 steps with 880 atoms
|
||||
|
||||
Performance: 61.065 ns/day, 0.393 hours/ns, 706.767 timesteps/s
|
||||
99.1% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 13.799 | 13.799 | 13.799 | 0.0 | 97.53
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.12306 | 0.12306 | 0.12306 | 0.0 | 0.87
|
||||
Output | 0.0091433 | 0.0091433 | 0.0091433 | 0.0 | 0.06
|
||||
Modify | 0.13304 | 0.13304 | 0.13304 | 0.0 | 0.94
|
||||
Other | | 0.08424 | | | 0.60
|
||||
|
||||
Nlocal: 880.000 ave 880 max 880 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1518.00 ave 1518 max 1518 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0.00000 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 15840.0 ave 15840 max 15840 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 15840
|
||||
Ave neighs/atom = 18.000000
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:14
|
||||
189
examples/USER/misc/tersoff_shift/shift0_300K_after_change.lmp
Normal file
189
examples/USER/misc/tersoff_shift/shift0_300K_after_change.lmp
Normal file
@ -0,0 +1,189 @@
|
||||
LAMMPS (30 Nov 2020)
|
||||
# Initialization
|
||||
units metal
|
||||
boundary p p p
|
||||
atom_style charge
|
||||
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 hBN-momolayer-5nm.data
|
||||
Reading data file ...
|
||||
orthogonal box = (0.0000000 0.0000000 0.0000000) to (46.152980 48.443364 100.00000)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
880 atoms
|
||||
read_data CPU = 0.008 seconds
|
||||
mass 1 10.8110 # boron mass (g/mole) | membrane
|
||||
mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate
|
||||
|
||||
######################## Potential defition ########################
|
||||
pair_style tersoff shift 0.00
|
||||
pair_coeff * * BNC.tersoff B N
|
||||
Reading tersoff potential file BNC.tersoff with DATE: 2013-03-21
|
||||
####################################################################
|
||||
# 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 loop geom
|
||||
fix thermostat all nve
|
||||
|
||||
############# Output ###############
|
||||
thermo 100
|
||||
thermo_style custom step etotal pe ke temp
|
||||
#thermo_modify lost warn
|
||||
thermo_modify line one format float %20.16g lost warn
|
||||
|
||||
###### 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 = 4.1
|
||||
ghost atom cutoff = 4.1
|
||||
binsize = 2.05, bins = 23 24 49
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair tersoff, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.670 | 3.670 | 3.670 Mbytes
|
||||
Step TotEng PotEng KinEng Temp
|
||||
0 -6517.75168416643 -6551.83758440293 34.08590023649997 299.9999999999998
|
||||
100 -6517.591757868635 -6540.779491471579 23.18773360294392 204.0820407446414
|
||||
200 -6517.542257518233 -6546.334231680467 28.79197416223492 253.4066047468253
|
||||
300 -6517.547026665019 -6552.017766231997 34.47073956697721 303.3870837602092
|
||||
400 -6517.549880169609 -6554.168239147238 36.61835897762826 322.2889117514031
|
||||
500 -6517.548226470739 -6553.394824124983 35.84659765424357 315.4964141084193
|
||||
600 -6517.543822188257 -6557.804430840637 40.26060865238051 354.3454188362772
|
||||
700 -6517.548850551941 -6554.896250559415 37.34740000747415 328.7054155678276
|
||||
800 -6517.542638411757 -6557.375983041433 39.83334462967532 350.5849429232983
|
||||
900 -6517.55075885843 -6557.111484488137 39.56072562970743 348.1855431884253
|
||||
1000 -6517.54273795102 -6559.298879744795 41.75614179377518 367.5080444176888
|
||||
1100 -6517.549343783575 -6560.886093997487 43.33675021391144 381.4194424664666
|
||||
1200 -6517.542423332176 -6558.676768888114 41.13434555593687 362.0354334537062
|
||||
1300 -6517.545344075701 -6561.204696269845 43.65935219414447 384.258757062778
|
||||
1400 -6517.550486308486 -6559.652130027128 42.10164371864144 370.5489081396594
|
||||
1500 -6517.547348144133 -6560.675578342398 43.12823019826496 379.5841966827288
|
||||
1600 -6517.543563176833 -6558.851478162317 41.30791498548372 363.5630688836865
|
||||
1700 -6517.542623115538 -6561.609360337041 44.06673722150263 387.8442721103335
|
||||
1800 -6517.554833588377 -6561.212435833928 43.65760224555111 384.2433552522239
|
||||
1900 -6517.549071422489 -6560.38241286512 42.83334144263117 376.9887943000331
|
||||
2000 -6517.545980266263 -6557.338387626354 39.79240736009128 350.2246420132446
|
||||
2100 -6517.554095104669 -6559.87721259204 42.32311748737136 372.4981637015772
|
||||
2200 -6517.541910494127 -6557.900141553543 40.35823105941543 355.2046222578467
|
||||
2300 -6517.543741229654 -6555.791430728012 38.24768949835712 336.629127290004
|
||||
2400 -6517.555255788205 -6560.723935042218 43.16867925401336 379.940200679699
|
||||
2500 -6517.555074792246 -6557.544526593844 39.98945180159846 351.9588879050065
|
||||
2600 -6517.549903118179 -6557.918564784741 40.3686616665621 355.2964250889964
|
||||
2700 -6517.539742897031 -6557.945682615683 40.40593971865226 355.6245201532153
|
||||
2800 -6517.547251676093 -6556.865915617517 39.31866394142421 346.0550873113292
|
||||
2900 -6517.545299736506 -6559.862692054109 42.31739231760382 372.4477748041638
|
||||
3000 -6517.55560248467 -6560.792536373287 43.23693388861683 380.5409297271634
|
||||
3100 -6517.552205940511 -6558.067955972071 40.51575003156001 356.590992907162
|
||||
3200 -6517.552750237322 -6559.663276613887 42.11052637656611 370.627087015937
|
||||
3300 -6517.556463580721 -6559.886913646993 42.33045006627206 372.5626998779712
|
||||
3400 -6517.553240930869 -6559.759847990668 42.20660705979942 371.4727212743841
|
||||
3500 -6517.548452643367 -6558.30850296424 40.76005032087284 358.7411513681483
|
||||
3600 -6517.554196218421 -6559.440190093303 41.88599387488308 368.6509106486549
|
||||
3700 -6517.55327428666 -6559.20140683827 41.64813255160946 366.5574234153127
|
||||
3800 -6517.553265790113 -6559.320999047847 41.76773325773447 367.6100642899428
|
||||
3900 -6517.557526995435 -6558.935061683234 41.37753468779878 364.1758122922397
|
||||
4000 -6517.555340791266 -6559.073176508879 41.51783571761353 365.4106427838033
|
||||
4100 -6517.553854213419 -6558.263385298808 40.70953108538969 358.2965167673373
|
||||
4200 -6517.553680788039 -6558.14054442872 40.58686364068086 357.2168846274402
|
||||
4300 -6517.558042018571 -6556.578721922002 39.02067990343117 343.4324424412317
|
||||
4400 -6517.563739283292 -6558.500306214708 40.93656693141579 360.2947258020188
|
||||
4500 -6517.547020963956 -6555.377454255585 37.83043329162872 332.9567330991509
|
||||
4600 -6517.548172986324 -6558.772744519205 41.22457153288104 362.8295387258405
|
||||
4700 -6517.558584079818 -6557.969788651196 40.41120457137863 355.6708576654109
|
||||
4800 -6517.559372552759 -6557.310265979464 39.75089342670537 349.8592657160261
|
||||
4900 -6517.55923597315 -6558.176827172919 40.61759119976872 357.4873268825193
|
||||
5000 -6517.56212653515 -6557.374748952199 39.81262241704939 350.4025606554209
|
||||
5100 -6517.555552632631 -6557.497202980329 39.94165034769875 351.5381732966079
|
||||
5200 -6517.561569541295 -6558.157238110723 40.59566856942829 357.2943793864433
|
||||
5300 -6517.564502194116 -6558.421999422868 40.85749722875147 359.5988101701971
|
||||
5400 -6517.556534594537 -6557.267621790594 39.71108719605641 349.5089194111953
|
||||
5500 -6517.563877256539 -6557.142752156087 39.57887489954838 348.345280232614
|
||||
5600 -6517.56686938866 -6557.809180900105 40.24231151144559 354.1843803352434
|
||||
5700 -6517.558039039658 -6559.133111388302 41.57507234864435 365.9143991519822
|
||||
5800 -6517.555738279771 -6557.908663173967 40.35292489419648 355.1579211422933
|
||||
5900 -6517.561084510689 -6557.042738405876 39.4816538951864 347.4896096736371
|
||||
6000 -6517.55801940098 -6557.892645435926 40.33462603494598 354.9968675178603
|
||||
6100 -6517.564254724593 -6558.224594979722 40.66034025512962 357.8635738503061
|
||||
6200 -6517.560641752437 -6558.21020654546 40.64956479302306 357.7687358495627
|
||||
6300 -6517.566017136221 -6559.578738119577 42.01272098335624 369.7662730794008
|
||||
6400 -6517.556093448701 -6556.104820300268 38.54872685156678 339.2786452823787
|
||||
6500 -6517.560982934479 -6557.084136152714 39.52315321823437 347.8548573809885
|
||||
6600 -6517.564245932257 -6558.046609845879 40.48236391362233 356.2971518963097
|
||||
6700 -6517.566290721775 -6557.727671715245 40.16138099347028 353.472087122386
|
||||
6800 -6517.570284071772 -6557.990328296512 40.42004422474062 355.748658045926
|
||||
6900 -6517.565184634684 -6556.035668256965 38.47048362228119 338.5900036850376
|
||||
7000 -6517.559098587035 -6555.986507687455 38.42740910041999 338.2108921911735
|
||||
7100 -6517.558005558503 -6556.912239013785 39.35423345528209 346.3681450297208
|
||||
7200 -6517.571145809251 -6556.350273356944 38.77912754769311 341.3064693491723
|
||||
7300 -6517.561021218117 -6556.99807608988 39.43705487176288 347.0970805946272
|
||||
7400 -6517.564526723936 -6556.561549105003 38.99702238106649 343.22422565188
|
||||
7500 -6517.573591127068 -6559.064299272126 41.49070814505833 365.1718850655065
|
||||
7600 -6517.560285401078 -6556.032090011901 38.47180461082385 338.6016300924391
|
||||
7700 -6517.560367395816 -6556.511797795351 38.95143039953437 342.8229572574783
|
||||
7800 -6517.573020066369 -6556.924913541821 39.35189347545233 346.347550181292
|
||||
7900 -6517.566299833051 -6556.577995911533 39.01169607848268 343.3533731643211
|
||||
8000 -6517.570136763681 -6557.582657078253 40.01252031457137 352.1619206500376
|
||||
8100 -6517.575674117457 -6558.320029386858 40.74435526940069 358.6030146192588
|
||||
8200 -6517.571493793849 -6558.305152064342 40.73365827049295 358.5088671961291
|
||||
8300 -6517.5784508572 -6559.057530922976 41.47908006577681 365.0695429310681
|
||||
8400 -6517.571529794804 -6556.983706108324 39.41217631352003 346.8781171105746
|
||||
8500 -6517.573679430778 -6558.010837981697 40.4371585509185 355.8992862475501
|
||||
8600 -6517.569221385932 -6557.925020755149 40.35579936921761 355.1832202395844
|
||||
8700 -6517.577852436772 -6557.081904802895 39.50405236612336 347.6867451822922
|
||||
8800 -6517.580643488045 -6557.09464429535 39.514000807305 347.7743043294406
|
||||
8900 -6517.578100930365 -6556.390740011451 38.81263908108628 341.601414178213
|
||||
9000 -6517.580194960002 -6559.786353631432 42.20615867143003 371.4687748769035
|
||||
9100 -6517.564119644257 -6558.263714946205 40.69959530194826 358.209069024671
|
||||
9200 -6517.569716055186 -6557.301587884572 39.73187182938527 349.6918510619774
|
||||
9300 -6517.57904099131 -6558.208366761209 40.62932576989919 357.5906062741362
|
||||
9400 -6517.579849744588 -6556.949796893357 39.3699471487698 346.5064458524541
|
||||
9500 -6517.573257994172 -6556.659853832866 39.0865958386938 344.0125879102258
|
||||
9600 -6517.571031994579 -6556.369911317095 38.79887932251565 341.4803105094658
|
||||
9700 -6517.574140115361 -6556.924661161591 39.35052104622968 346.3354710293865
|
||||
9800 -6517.580185525737 -6557.018312552581 39.43812702684369 347.1065169457875
|
||||
9900 -6517.573201214946 -6558.960816834054 41.3876156191084 364.2645375238429
|
||||
10000 -6517.575226749958 -6558.46352748641 40.88830073645191 359.8699208712792
|
||||
Loop time of 15.95 on 1 procs for 10000 steps with 880 atoms
|
||||
|
||||
Performance: 54.169 ns/day, 0.443 hours/ns, 626.959 timesteps/s
|
||||
99.6% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 15.508 | 15.508 | 15.508 | 0.0 | 97.23
|
||||
Neigh | 0.12432 | 0.12432 | 0.12432 | 0.0 | 0.78
|
||||
Comm | 0.11079 | 0.11079 | 0.11079 | 0.0 | 0.69
|
||||
Output | 0.0090941 | 0.0090941 | 0.0090941 | 0.0 | 0.06
|
||||
Modify | 0.12027 | 0.12027 | 0.12027 | 0.0 | 0.75
|
||||
Other | | 0.07801 | | | 0.49
|
||||
|
||||
Nlocal: 880.000 ave 880 max 880 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1569.00 ave 1569 max 1569 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0.00000 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 15844.0 ave 15844 max 15844 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 15844
|
||||
Ave neighs/atom = 18.004545
|
||||
Neighbor list builds = 140
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:15
|
||||
189
examples/USER/misc/tersoff_shift/shift0_300K_before_change.lmp
Normal file
189
examples/USER/misc/tersoff_shift/shift0_300K_before_change.lmp
Normal file
@ -0,0 +1,189 @@
|
||||
LAMMPS (30 Nov 2020)
|
||||
# Initialization
|
||||
units metal
|
||||
boundary p p p
|
||||
atom_style charge
|
||||
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 hBN-momolayer-5nm.data
|
||||
Reading data file ...
|
||||
orthogonal box = (0.0000000 0.0000000 0.0000000) to (46.152980 48.443364 100.00000)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atoms ...
|
||||
880 atoms
|
||||
read_data CPU = 0.006 seconds
|
||||
mass 1 10.8110 # boron mass (g/mole) | membrane
|
||||
mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate
|
||||
|
||||
######################## Potential defition ########################
|
||||
pair_style tersoff shift 0.00
|
||||
pair_coeff * * BNC.tersoff B N
|
||||
Reading tersoff potential file BNC.tersoff with DATE: 2013-03-21
|
||||
####################################################################
|
||||
# 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 loop geom
|
||||
fix thermostat all nve
|
||||
|
||||
############# Output ###############
|
||||
thermo 100
|
||||
thermo_style custom step etotal pe ke temp
|
||||
#thermo_modify lost warn
|
||||
thermo_modify line one format float %20.16g lost warn
|
||||
|
||||
###### 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 = 4.1
|
||||
ghost atom cutoff = 4.1
|
||||
binsize = 2.05, bins = 23 24 49
|
||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||
(1) pair tersoff, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 3.670 | 3.670 | 3.670 Mbytes
|
||||
Step TotEng PotEng KinEng Temp
|
||||
0 -6517.75168416643 -6551.83758440293 34.08590023649997 299.9999999999998
|
||||
100 -6517.591757868622 -6540.779491471567 23.18773360294435 204.0820407446452
|
||||
200 -6517.542257518257 -6546.334231680492 28.79197416223515 253.4066047468274
|
||||
300 -6517.547026665021 -6552.017766231997 34.47073956697689 303.3870837602065
|
||||
400 -6517.549880169579 -6554.168239147207 36.61835897762799 322.2889117514007
|
||||
500 -6517.548226470746 -6553.39482412499 35.84659765424382 315.4964141084214
|
||||
600 -6517.543822188248 -6557.804430840627 40.26060865237962 354.3454188362694
|
||||
700 -6517.548850551941 -6554.896250559414 37.3474000074727 328.7054155678148
|
||||
800 -6517.542638411725 -6557.375983041402 39.83334462967638 350.5849429233077
|
||||
900 -6517.550758858447 -6557.111484488154 39.56072562970709 348.1855431884223
|
||||
1000 -6517.542737951017 -6559.298879744794 41.75614179377674 367.5080444177026
|
||||
1100 -6517.549343783598 -6560.886093997509 43.33675021391137 381.4194424664659
|
||||
1200 -6517.542423332162 -6558.6767688881 41.13434555593789 362.0354334537151
|
||||
1300 -6517.545344075698 -6561.204696269845 43.65935219414683 384.2587570627988
|
||||
1400 -6517.550486308489 -6559.652130027135 42.10164371864627 370.5489081397019
|
||||
1500 -6517.547348144104 -6560.675578342373 43.1282301982695 379.5841966827687
|
||||
1600 -6517.543563176821 -6558.851478162307 41.30791498548552 363.5630688837024
|
||||
1700 -6517.542623115535 -6561.609360337039 44.06673722150416 387.844272110347
|
||||
1800 -6517.554833588375 -6561.212435833932 43.65760224555682 384.2433552522742
|
||||
1900 -6517.549071422476 -6560.382412865106 42.8333414426301 376.9887943000238
|
||||
2000 -6517.545980266264 -6557.338387626362 39.79240736009847 350.224642013308
|
||||
2100 -6517.55409510466 -6559.877212592028 42.32311748736821 372.4981637015495
|
||||
2200 -6517.54191049412 -6557.900141553538 40.35823105941725 355.2046222578627
|
||||
2300 -6517.543741229661 -6555.791430728022 38.24768949835975 336.6291272900272
|
||||
2400 -6517.555255788197 -6560.72393504221 43.16867925401299 379.9402006796957
|
||||
2500 -6517.555074792231 -6557.544526593826 39.98945180159508 351.9588879049767
|
||||
2600 -6517.549903118182 -6557.918564784744 40.36866166656313 355.2964250890056
|
||||
2700 -6517.539742897041 -6557.945682615691 40.40593971865029 355.6245201531979
|
||||
2800 -6517.547251676129 -6556.865915617547 39.31866394141809 346.0550873112753
|
||||
2900 -6517.545299736508 -6559.862692054113 42.31739231760414 372.4477748041666
|
||||
3000 -6517.555602484665 -6560.792536373278 43.23693388861345 380.5409297271336
|
||||
3100 -6517.552205940496 -6558.067955972054 40.5157500315583 356.5909929071469
|
||||
3200 -6517.552750237331 -6559.663276613898 42.11052637656773 370.6270870159512
|
||||
3300 -6517.556463580696 -6559.886913646974 42.33045006627805 372.562699878024
|
||||
3400 -6517.553240930844 -6559.759847990644 42.20660705979918 371.472721274382
|
||||
3500 -6517.548452643353 -6558.308502964229 40.76005032087603 358.7411513681764
|
||||
3600 -6517.554196218422 -6559.440190093313 41.8859938748904 368.6509106487193
|
||||
3700 -6517.553274286671 -6559.20140683828 41.64813255160929 366.5574234153112
|
||||
3800 -6517.553265790101 -6559.320999047843 41.76773325774131 367.6100642900029
|
||||
3900 -6517.557526995423 -6558.935061683234 41.37753468781062 364.1758122923439
|
||||
4000 -6517.555340791244 -6559.073176508857 41.51783571761244 365.4106427837937
|
||||
4100 -6517.553854213401 -6558.263385298786 40.70953108538485 358.2965167672946
|
||||
4200 -6517.553680788023 -6558.140544428711 40.58686364068885 357.2168846275105
|
||||
4300 -6517.558042018573 -6556.578721921986 39.02067990341268 343.432442441069
|
||||
4400 -6517.56373928329 -6558.500306214699 40.93656693140823 360.2947258019523
|
||||
4500 -6517.547020963972 -6555.377454255587 37.83043329161494 332.9567330990297
|
||||
4600 -6517.548172986329 -6558.772744519233 41.22457153290485 362.8295387260501
|
||||
4700 -6517.558584079801 -6557.969788651188 40.4112045713863 355.6708576654784
|
||||
4800 -6517.559372552775 -6557.310265979471 39.75089342669602 349.8592657159439
|
||||
4900 -6517.559235973134 -6558.176827172923 40.61759119978924 357.4873268826998
|
||||
5000 -6517.562126535125 -6557.374748952165 39.81262241704019 350.4025606553399
|
||||
5100 -6517.555552632606 -6557.497202980321 39.94165034771533 351.5381732967538
|
||||
5200 -6517.561569541294 -6558.157238110736 40.59566856944173 357.2943793865616
|
||||
5300 -6517.564502194113 -6558.421999422829 40.85749722871626 359.5988101698873
|
||||
5400 -6517.556534594508 -6557.267621790531 39.71108719602345 349.5089194109053
|
||||
5500 -6517.563877256513 -6557.142752156086 39.57887489957356 348.3452802328355
|
||||
5600 -6517.56686938865 -6557.809180900078 40.24231151142835 354.1843803350916
|
||||
5700 -6517.558039039658 -6559.13311138836 41.57507234870165 365.9143991524865
|
||||
5800 -6517.55573827974 -6557.908663173943 40.35292489420301 355.1579211423508
|
||||
5900 -6517.561084510683 -6557.04273840589 39.4816538952069 347.4896096738175
|
||||
6000 -6517.558019400977 -6557.89264543582 40.33462603484248 354.9968675169494
|
||||
6100 -6517.564254724565 -6558.224594979706 40.66034025514109 357.8635738504071
|
||||
6200 -6517.56064175244 -6558.210206545396 40.64956479295609 357.7687358489734
|
||||
6300 -6517.566017136228 -6559.57873811963 42.01272098340136 369.7662730797979
|
||||
6400 -6517.556093448677 -6556.104820300296 38.54872685161884 339.2786452828369
|
||||
6500 -6517.560982934513 -6557.084136152808 39.52315321829535 347.8548573815252
|
||||
6600 -6517.564245932242 -6558.046609846089 40.48236391384803 356.2971518982962
|
||||
6700 -6517.566290721787 -6557.727671715357 40.1613809935705 353.472087123268
|
||||
6800 -6517.570284071749 -6557.99032829645 40.42004422470009 355.7486580455693
|
||||
6900 -6517.565184634689 -6556.035668256894 38.47048362220527 338.5900036843694
|
||||
7000 -6517.559098587045 -6555.986507687628 38.42740910058283 338.2108921926067
|
||||
7100 -6517.558005558484 -6556.912239013699 39.35423345521462 346.368145029127
|
||||
7200 -6517.571145809221 -6556.350273356967 38.77912754774589 341.3064693496369
|
||||
7300 -6517.561021218085 -6556.998076089849 39.43705487176427 347.0970805946395
|
||||
7400 -6517.56452672392 -6556.56154910515 38.99702238123108 343.2242256533286
|
||||
7500 -6517.573591127047 -6559.064299271949 41.49070814490229 365.1718850641332
|
||||
7600 -6517.56028540102 -6556.032090011716 38.47180461069512 338.601630091306
|
||||
7700 -6517.560367395793 -6556.511797795006 38.95143039921296 342.8229572546495
|
||||
7800 -6517.573020066361 -6556.924913541797 39.35189347543547 346.3475501811437
|
||||
7900 -6517.566299833007 -6556.577995911759 39.01169607875183 343.3533731666899
|
||||
8000 -6517.570136763665 -6557.582657078126 40.01252031446108 352.1619206490669
|
||||
8100 -6517.57567411743 -6558.320029386947 40.74435526951675 358.6030146202803
|
||||
8200 -6517.57149379382 -6558.305152063933 40.73365827011303 358.5088671927853
|
||||
8300 -6517.578450857186 -6559.05753092226 41.47908006507382 365.0695429248809
|
||||
8400 -6517.571529794769 -6556.983706107691 39.41217631292108 346.8781171053031
|
||||
8500 -6517.573679430764 -6558.010837981783 40.43715855101924 355.8992862484367
|
||||
8600 -6517.569221385906 -6557.925020754935 40.35579936902884 355.183220237923
|
||||
8700 -6517.577852436718 -6557.081904801994 39.50405236527634 347.6867451748373
|
||||
8800 -6517.580643488081 -6557.094644295135 39.51400080705436 347.7743043272346
|
||||
8900 -6517.578100930351 -6556.390740010627 38.81263908027599 341.6014141710814
|
||||
9000 -6517.58019495998 -6559.786353631089 42.20615867110849 371.4687748740735
|
||||
9100 -6517.56411964425 -6558.263714947622 40.69959530337233 358.2090690372046
|
||||
9200 -6517.569716055122 -6557.30158788063 39.73187182550808 349.6918510278532
|
||||
9300 -6517.579040991249 -6558.208366760658 40.62932576940932 357.5906062698247
|
||||
9400 -6517.579849744571 -6556.949796896767 39.36994715219554 346.506445882605
|
||||
9500 -6517.573257994159 -6556.659853833394 39.08659583923544 344.0125879149929
|
||||
9600 -6517.571031994539 -6556.369911317792 38.79887932325279 341.4803105159536
|
||||
9700 -6517.574140115354 -6556.924661165745 39.35052105039076 346.3354710660093
|
||||
9800 -6517.580185525681 -6557.018312550151 39.438127024469 347.106516924887
|
||||
9900 -6517.573201214911 -6558.96081683168 41.3876156167692 364.2645375032549
|
||||
10000 -6517.575226749922 -6558.463527484078 40.88830073415524 359.8699208510655
|
||||
Loop time of 14.9058 on 1 procs for 10000 steps with 880 atoms
|
||||
|
||||
Performance: 57.964 ns/day, 0.414 hours/ns, 670.880 timesteps/s
|
||||
99.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 14.454 | 14.454 | 14.454 | 0.0 | 96.97
|
||||
Neigh | 0.12711 | 0.12711 | 0.12711 | 0.0 | 0.85
|
||||
Comm | 0.11357 | 0.11357 | 0.11357 | 0.0 | 0.76
|
||||
Output | 0.0095983 | 0.0095983 | 0.0095983 | 0.0 | 0.06
|
||||
Modify | 0.12205 | 0.12205 | 0.12205 | 0.0 | 0.82
|
||||
Other | | 0.07956 | | | 0.53
|
||||
|
||||
Nlocal: 880.000 ave 880 max 880 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1569.00 ave 1569 max 1569 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 0.00000 ave 0 max 0 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 15844.0 ave 15844 max 15844 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 15844
|
||||
Ave neighs/atom = 18.004545
|
||||
Neighbor list builds = 140
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:14
|
||||
Reference in New Issue
Block a user