benchmark test for the optimized codes
This commit is contained in:
Wengen Ouyang
@ -13,7 +13,7 @@ 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_style tersoff shift 0.05
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pair_coeff * * BNC.tersoff B N
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####################################################################
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# Neighbor update settings
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@ -24,7 +24,7 @@ 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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velocity all create 300.0 4928459 loop geom
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fix thermostat all nve
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############# Output ###############
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@ -34,4 +34,4 @@ thermo_style custom step etotal pe ke temp
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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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run 1000
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@ -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 0.05
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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 4928459 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 -6570.525999324201 -6604.6118995607 34.0859002365 300
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100 -6570.310828576854 -6584.788128201215 14.47729962436111 127.4189579026445
|
||||
200 -6570.372315728006 -6587.981402302972 17.60908657496559 154.9827329140865
|
||||
300 -6570.341402414298 -6587.005611017617 16.66420860331855 146.6665849019365
|
||||
400 -6570.373381655082 -6587.812074340176 17.43869268509345 153.4830463396682
|
||||
500 -6570.357279692746 -6587.139105628338 16.78182593559257 147.7017695218933
|
||||
600 -6570.364533408488 -6588.19904338089 17.83450997240154 156.9667503160493
|
||||
700 -6570.362000654085 -6587.514376495219 17.15237584113411 150.9630878644091
|
||||
800 -6570.358394689029 -6587.200486866495 16.842092177466 148.232190383205
|
||||
900 -6570.372035122417 -6588.096861613295 17.72482649087753 156.0013938422904
|
||||
1000 -6570.355748883552 -6587.399428461644 17.04367957809142 150.0064201898998
|
||||
1100 -6570.361365644219 -6587.907834467077 17.54646882285796 154.4316157218765
|
||||
1200 -6570.361813996117 -6587.798045021229 17.43623102511208 153.4613805485555
|
||||
1300 -6570.361628085057 -6588.170864228915 17.80923614385793 156.7443079422092
|
||||
1400 -6570.356471561069 -6587.351733222872 16.99526166180266 149.580279915304
|
||||
1500 -6570.36141372807 -6587.835844910846 17.47443118277596 153.7975913342367
|
||||
1600 -6570.357696225688 -6587.619683012595 17.26198678690715 151.9278059297604
|
||||
1700 -6570.34881238022 -6586.878985906404 16.53017352618356 145.4869028967231
|
||||
1800 -6570.357028448558 -6587.381031274739 17.02400282618144 149.8332393282522
|
||||
1900 -6570.359005417783 -6587.467319652452 17.1083142346686 150.5752887495863
|
||||
2000 -6570.36091037262 -6586.982995798013 16.62208542539215 146.2958464649218
|
||||
2100 -6570.354665996011 -6587.699965418245 17.34529942223466 152.6610648557338
|
||||
2200 -6570.35819624477 -6587.5992298846 17.24103363983104 151.7433911400902
|
||||
2300 -6570.360299283439 -6587.831629030664 17.47132974722501 153.7702946907909
|
||||
2400 -6570.355286249777 -6587.431449500739 17.07616325096244 150.2923185171757
|
||||
2500 -6570.356642607305 -6587.443603945456 17.08696133815104 150.3873556478985
|
||||
2600 -6570.35526016161 -6587.016518357713 16.66125819610273 146.640617503141
|
||||
2700 -6570.351798519564 -6587.688868062773 17.33706954320849 152.5886312778989
|
||||
2800 -6570.374860360643 -6588.520382930915 18.14552257027169 159.704063360847
|
||||
2900 -6570.35205092338 -6587.510378979472 17.15832805609137 151.0154750530938
|
||||
3000 -6570.354046732308 -6587.046608472696 16.69256174038792 146.9161291727873
|
||||
3100 -6570.358411403415 -6587.593087111401 17.23467570798547 151.6874331181386
|
||||
3200 -6570.357587199112 -6587.115184729086 16.75759752997459 147.4885282216794
|
||||
3300 -6570.358116221894 -6587.521832809624 17.16371658772983 151.0629010996503
|
||||
3400 -6570.356540455745 -6587.758047495112 17.4015070393674 153.1557645709482
|
||||
3500 -6570.360225765387 -6587.911628398988 17.55140263360139 154.475039636538
|
||||
3600 -6570.356181541004 -6587.363918007856 17.00773646685256 149.690074331441
|
||||
3700 -6570.35967466597 -6587.622428237049 17.26275357107865 151.9345546220306
|
||||
3800 -6570.360685222803 -6587.537826596812 17.17714137400863 151.1810565790626
|
||||
3900 -6570.35057732402 -6587.745007371039 17.39443004701849 153.0934778867197
|
||||
4000 -6570.359488130042 -6587.443613189241 17.08412505919851 150.362392725404
|
||||
4100 -6570.354004742672 -6587.017177531804 16.66317278913197 146.6574683976394
|
||||
4200 -6570.353423800386 -6587.869177111406 17.51575331102021 154.1612794981773
|
||||
4300 -6570.358994609919 -6588.112477475875 17.75348286595655 156.2536069997561
|
||||
4400 -6570.357303158688 -6587.508847453375 17.15154429468683 150.9557691803652
|
||||
4500 -6570.362938219268 -6588.385259101808 18.02232088253876 158.6197291914857
|
||||
4600 -6570.359102404123 -6587.085078141023 16.72597573689907 147.2102155511371
|
||||
4700 -6570.356110179577 -6587.183410342242 16.82730016266573 148.1020015247828
|
||||
4800 -6570.35562680495 -6587.837727166148 17.48210036119904 153.8650900216986
|
||||
4900 -6570.352338656291 -6587.386834120213 17.03449546392231 149.9255881088453
|
||||
5000 -6570.367121347556 -6588.444950818433 18.0778294708762 159.1082765493577
|
||||
5100 -6570.361382611042 -6587.534012491176 17.17262988013372 151.1413495989598
|
||||
5200 -6570.359268581228 -6587.745372149951 17.38610356872261 153.0201941103948
|
||||
5300 -6570.354331404702 -6587.217635519133 16.86330411443108 148.4188828585502
|
||||
5400 -6570.356619490695 -6586.554472402563 16.19785291186736 142.5620517529032
|
||||
5500 -6570.355672766053 -6587.041991570509 16.68631880445584 146.8611832635806
|
||||
5600 -6570.353935359069 -6587.486943124099 17.13300776502998 150.7926237490146
|
||||
5700 -6570.351180482215 -6587.00816576186 16.65698527964516 146.6030103128254
|
||||
5800 -6570.355843895516 -6587.836380591459 17.4805366959429 153.851327745403
|
||||
5900 -6570.364359099949 -6588.030179035721 17.66581993577153 155.4820598534864
|
||||
6000 -6570.350300217592 -6586.7779334263 16.4276332087071 144.5844155037102
|
||||
6100 -6570.353901655363 -6587.425845813611 17.07194415824805 150.2551850454018
|
||||
6200 -6570.349898250398 -6587.021967423165 16.67206917276712 146.7357680779187
|
||||
6300 -6570.362282461761 -6588.083887323363 17.72160486160278 155.9730393386477
|
||||
6400 -6570.357979747159 -6587.813502869913 17.4555231227541 153.6311759552324
|
||||
6500 -6570.352185004057 -6587.457490320936 17.10530531687892 150.5488063820783
|
||||
6600 -6570.361772138931 -6588.330633729713 17.96886159078122 158.1492182935488
|
||||
6700 -6570.357238585532 -6587.383530855699 17.02629227016666 149.8533893958989
|
||||
6800 -6570.354156250069 -6587.400928228129 17.04677197806131 150.033637308548
|
||||
6900 -6570.359839482358 -6587.644337698784 17.28449821642625 152.1259356200098
|
||||
7000 -6570.355344713296 -6587.331255619772 16.97591090647551 149.4099682451452
|
||||
7100 -6570.349282345109 -6587.312061369505 16.96277902439674 149.2943907014601
|
||||
7200 -6570.365957425844 -6587.802519493792 17.43656206794697 153.464294153588
|
||||
7300 -6570.356682488402 -6587.144183584986 16.78750109658476 147.7517182774152
|
||||
7400 -6570.357774145175 -6587.338925099133 16.98115095395788 149.456087439117
|
||||
7500 -6570.356850022339 -6587.714803897848 17.35795387550852 152.7724404085523
|
||||
7600 -6570.357518819829 -6587.544880858974 17.18736203914436 151.2710116490312
|
||||
7700 -6570.353015479423 -6587.491407643446 17.13839216402376 150.8400134229539
|
||||
7800 -6570.357010766867 -6587.375086387927 17.01807562106018 149.7810722584655
|
||||
7900 -6570.35737518473 -6587.456724581177 17.09934939644683 150.4963865804233
|
||||
8000 -6570.355805415603 -6587.993548800505 17.63774338490175 155.2349498988573
|
||||
8100 -6570.356028475375 -6587.745343882384 17.38931540700939 153.0484624406824
|
||||
8200 -6570.362873461094 -6587.9246872152 17.56181375410575 154.5666709600364
|
||||
8300 -6570.355161254283 -6587.524505801784 17.16934454750149 151.1124344233937
|
||||
8400 -6570.354472314787 -6586.775210847252 16.42073853246494 144.5237334369818
|
||||
8500 -6570.352373901433 -6587.234412112469 16.88203821103649 148.5837671345303
|
||||
8600 -6570.356411536388 -6587.481263722403 17.12485218601496 150.7208441073584
|
||||
8700 -6570.35677367573 -6587.511633765302 17.15486008957125 150.9849524631427
|
||||
8800 -6570.361987596463 -6588.144322118942 17.78233452247868 156.5075388864478
|
||||
8900 -6570.354866384156 -6587.404845623377 17.04997923922069 150.0618653541956
|
||||
9000 -6570.359490031804 -6587.582952771737 17.22346273993308 151.5887444993146
|
||||
9100 -6570.353390031263 -6587.183793899719 16.83040386845556 148.1293181492665
|
||||
9200 -6570.360998438286 -6588.066914239206 17.70591580092016 155.8349553164529
|
||||
9300 -6570.350073905195 -6587.350322038781 17.00024813358561 149.6241673152115
|
||||
9400 -6570.365217495622 -6588.102982567933 17.7377650723109 156.1152700903308
|
||||
9500 -6570.3484371035 -6587.046777075795 16.69833997229527 146.966985085648
|
||||
9600 -6570.362189735035 -6587.552791505401 17.19060177036567 151.2995254732122
|
||||
9700 -6570.363365059221 -6587.585852508567 17.22248744934615 151.5801606809601
|
||||
9800 -6570.363766480248 -6588.408240091656 18.04447361140759 158.8147018521618
|
||||
9900 -6570.352510004204 -6587.557869126676 17.20535912247233 151.4294092551067
|
||||
10000 -6570.354530295501 -6587.569684149578 17.21515385407785 151.5156155592169
|
||||
Loop time of 13.6615 on 1 procs for 10000 steps with 880 atoms
|
||||
|
||||
Performance: 63.244 ns/day, 0.379 hours/ns, 731.986 timesteps/s
|
||||
99.7% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 13.345 | 13.345 | 13.345 | 0.0 | 97.69
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.10801 | 0.10801 | 0.10801 | 0.0 | 0.79
|
||||
Output | 0.0089688 | 0.0089688 | 0.0089688 | 0.0 | 0.07
|
||||
Modify | 0.12259 | 0.12259 | 0.12259 | 0.0 | 0.90
|
||||
Other | | 0.07648 | | | 0.56
|
||||
|
||||
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: 0:00:13
|
||||
@ -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 = 0.004 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 0.05
|
||||
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 4928459 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 -6570.525999324201 -6604.6118995607 34.0859002365 300
|
||||
100 -6570.310828576859 -6584.788128201219 14.47729962436133 127.4189579026464
|
||||
200 -6570.372315728009 -6587.981402302975 17.60908657496529 154.9827329140839
|
||||
300 -6570.341402414291 -6587.005611017611 16.66420860331987 146.6665849019482
|
||||
400 -6570.373381655075 -6587.812074340168 17.43869268509273 153.4830463396618
|
||||
500 -6570.357279692751 -6587.139105628346 16.78182593559452 147.7017695219105
|
||||
600 -6570.364533408485 -6588.199043380885 17.83450997240024 156.9667503160379
|
||||
700 -6570.36200065409 -6587.514376495224 17.15237584113493 150.9630878644163
|
||||
800 -6570.358394688987 -6587.200486866453 16.8420921774656 148.2321903832015
|
||||
900 -6570.372035122419 -6588.096861613297 17.72482649087754 156.0013938422906
|
||||
1000 -6570.355748883598 -6587.399428461688 17.04367957809044 150.0064201898913
|
||||
1100 -6570.361365644249 -6587.907834467105 17.54646882285712 154.4316157218691
|
||||
1200 -6570.361813996135 -6587.798045021246 17.43623102511173 153.4613805485525
|
||||
1300 -6570.361628085057 -6588.170864228916 17.80923614385877 156.7443079422166
|
||||
1400 -6570.356471561063 -6587.351733222865 16.99526166180189 149.5802799152973
|
||||
1500 -6570.361413728087 -6587.835844910863 17.47443118277618 153.7975913342386
|
||||
1600 -6570.357696225701 -6587.619683012607 17.26198678690646 151.9278059297543
|
||||
1700 -6570.348812380212 -6586.878985906395 16.53017352618314 145.4869028967195
|
||||
1800 -6570.357028448588 -6587.38103127477 17.02400282618253 149.8332393282618
|
||||
1900 -6570.359005417781 -6587.467319652451 17.1083142346694 150.5752887495933
|
||||
2000 -6570.360910372626 -6586.982995798019 16.62208542539338 146.2958464649326
|
||||
2100 -6570.354665996016 -6587.699965418249 17.34529942223363 152.6610648557247
|
||||
2200 -6570.358196244768 -6587.599229884595 17.24103363982704 151.7433911400549
|
||||
2300 -6570.360299283449 -6587.831629030676 17.47132974722745 153.7702946908123
|
||||
2400 -6570.3552862498 -6587.431449500761 17.07616325096092 150.2923185171623
|
||||
2500 -6570.356642607308 -6587.443603945459 17.08696133815061 150.3873556478947
|
||||
2600 -6570.355260161621 -6587.016518357724 16.66125819610244 146.6406175031385
|
||||
2700 -6570.351798519555 -6587.688868062763 17.33706954320784 152.5886312778933
|
||||
2800 -6570.374860360645 -6588.520382930916 18.14552257027101 159.704063360841
|
||||
2900 -6570.35205092336 -6587.510378979452 17.15832805609189 151.0154750530984
|
||||
3000 -6570.354046732288 -6587.046608472678 16.69256174038983 146.9161291728041
|
||||
3100 -6570.358411403405 -6587.59308711139 17.23467570798513 151.6874331181356
|
||||
3200 -6570.357587199138 -6587.115184729113 16.75759752997486 147.4885282216817
|
||||
3300 -6570.358116221875 -6587.521832809604 17.16371658772937 151.0629010996463
|
||||
3400 -6570.356540455725 -6587.758047495098 17.40150703937349 153.1557645710017
|
||||
3500 -6570.360225765383 -6587.911628398982 17.5514026335995 154.4750396365213
|
||||
3600 -6570.356181541018 -6587.363918007874 17.00773646685577 149.6900743314693
|
||||
3700 -6570.359674665961 -6587.622428237041 17.26275357108029 151.934554622045
|
||||
3800 -6570.36068522278 -6587.537826596795 17.17714137401455 151.1810565791147
|
||||
3900 -6570.35057732405 -6587.74500737107 17.39443004701957 153.0934778867292
|
||||
4000 -6570.359488130031 -6587.443613189231 17.08412505920063 150.3623927254226
|
||||
4100 -6570.354004742664 -6587.017177531799 16.66317278913412 146.6574683976584
|
||||
4200 -6570.353423800372 -6587.869177111396 17.51575331102369 154.1612794982078
|
||||
4300 -6570.358994609902 -6588.112477475862 17.75348286596034 156.2536069997894
|
||||
4400 -6570.357303158663 -6587.508847453352 17.15154429468956 150.9557691803892
|
||||
4500 -6570.362938219255 -6588.385259101793 18.02232088253793 158.6197291914784
|
||||
4600 -6570.359102404124 -6587.085078141023 16.72597573689809 147.2102155511285
|
||||
4700 -6570.356110179548 -6587.183410342215 16.82730016266803 148.1020015248031
|
||||
4800 -6570.355626804948 -6587.837727166151 17.48210036120291 153.8650900217327
|
||||
4900 -6570.352338656287 -6587.386834120214 17.03449546392803 149.9255881088957
|
||||
5000 -6570.367121347545 -6588.444950818423 18.0778294708777 159.1082765493709
|
||||
5100 -6570.361382611043 -6587.534012491175 17.17262988013209 151.1413495989456
|
||||
5200 -6570.35926858121 -6587.745372149933 17.38610356872295 153.0201941103978
|
||||
5300 -6570.354331404706 -6587.217635519139 16.86330411443332 148.41888285857
|
||||
5400 -6570.356619490692 -6586.554472402558 16.19785291186641 142.5620517528948
|
||||
5500 -6570.355672766049 -6587.041991570508 16.68631880445905 146.8611832636088
|
||||
5600 -6570.353935359065 -6587.486943124098 17.13300776503303 150.7926237490415
|
||||
5700 -6570.351180482223 -6587.008165761865 16.65698527964211 146.6030103127985
|
||||
5800 -6570.355843895504 -6587.836380591454 17.48053669594962 153.8513277454621
|
||||
5900 -6570.364359099945 -6588.030179035712 17.66581993576601 155.4820598534378
|
||||
6000 -6570.350300217616 -6586.777933426324 16.4276332087085 144.5844155037225
|
||||
6100 -6570.353901655382 -6587.425845813632 17.07194415824931 150.255185045413
|
||||
6200 -6570.34989825042 -6587.021967423186 16.67206917276628 146.7357680779112
|
||||
6300 -6570.362282461717 -6588.083887323323 17.72160486160671 155.9730393386823
|
||||
6400 -6570.357979747161 -6587.813502869915 17.45552312275401 153.6311759552316
|
||||
6500 -6570.352185004061 -6587.457490320935 17.10530531687417 150.5488063820365
|
||||
6600 -6570.361772138939 -6588.330633729718 17.9688615907788 158.1492182935275
|
||||
6700 -6570.35723858555 -6587.38353085572 17.02629227016985 149.853389395927
|
||||
6800 -6570.354156250063 -6587.400928228118 17.04677197805407 150.0336373084843
|
||||
6900 -6570.359839482354 -6587.644337698783 17.28449821642918 152.1259356200355
|
||||
7000 -6570.355344713283 -6587.331255619759 16.97591090647605 149.40996824515
|
||||
7100 -6570.349282345091 -6587.312061369486 16.96277902439603 149.2943907014538
|
||||
7200 -6570.365957425851 -6587.802519493803 17.43656206795228 153.4642941536347
|
||||
7300 -6570.356682488394 -6587.144183584973 16.78750109657942 147.7517182773682
|
||||
7400 -6570.35777414521 -6587.338925099166 16.98115095395578 149.4560874390986
|
||||
7500 -6570.356850022354 -6587.714803897856 17.3579538755024 152.7724404084984
|
||||
7600 -6570.357518819848 -6587.544880858988 17.1873620391397 151.2710116489902
|
||||
7700 -6570.353015479428 -6587.491407643447 17.1383921640193 150.8400134229147
|
||||
7800 -6570.357010766854 -6587.375086387916 17.01807562106238 149.7810722584849
|
||||
7900 -6570.357375184736 -6587.45672458118 17.09934939644311 150.4963865803907
|
||||
8000 -6570.355805415644 -6587.993548800539 17.63774338489607 155.2349498988073
|
||||
8100 -6570.356028475385 -6587.745343882396 17.38931540701103 153.0484624406968
|
||||
8200 -6570.362873461087 -6587.92468721519 17.56181375410316 154.5666709600137
|
||||
8300 -6570.355161254256 -6587.524505801754 17.16934454749879 151.1124344233699
|
||||
8400 -6570.35447231479 -6586.775210847256 16.42073853246659 144.5237334369963
|
||||
8500 -6570.352373901428 -6587.234412112466 16.88203821103806 148.5837671345441
|
||||
8600 -6570.356411536407 -6587.481263722421 17.12485218601428 150.7208441073525
|
||||
8700 -6570.356773675732 -6587.511633765302 17.15486008956931 150.9849524631256
|
||||
8800 -6570.36198759649 -6588.144322118963 17.78233452247365 156.5075388864036
|
||||
8900 -6570.354866384184 -6587.404845623407 17.0499792392233 150.0618653542186
|
||||
9000 -6570.359490031817 -6587.58295277175 17.22346273993254 151.5887444993098
|
||||
9100 -6570.353390031278 -6587.183793899733 16.83040386845595 148.1293181492699
|
||||
9200 -6570.360998438297 -6588.066914239224 17.70591580092663 155.8349553165098
|
||||
9300 -6570.350073905222 -6587.350322038807 17.00024813358495 149.6241673152057
|
||||
9400 -6570.36521749562 -6588.102982567922 17.7377650723023 156.1152700902552
|
||||
9500 -6570.348437103487 -6587.046777075785 16.69833997229794 146.9669850856715
|
||||
9600 -6570.36218973505 -6587.552791505413 17.19060177036189 151.2995254731789
|
||||
9700 -6570.363365059218 -6587.585852508567 17.22248744934841 151.58016068098
|
||||
9800 -6570.363766480239 -6588.408240091641 18.04447361140224 158.8147018521146
|
||||
9900 -6570.35251000423 -6587.557869126701 17.20535912247133 151.429409255098
|
||||
10000 -6570.354530295514 -6587.569684149594 17.21515385407888 151.515615559226
|
||||
Loop time of 13.7354 on 1 procs for 10000 steps with 880 atoms
|
||||
|
||||
Performance: 62.903 ns/day, 0.382 hours/ns, 728.045 timesteps/s
|
||||
99.3% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 13.419 | 13.419 | 13.419 | 0.0 | 97.70
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.10876 | 0.10876 | 0.10876 | 0.0 | 0.79
|
||||
Output | 0.0090306 | 0.0090306 | 0.0090306 | 0.0 | 0.07
|
||||
Modify | 0.12319 | 0.12319 | 0.12319 | 0.0 | 0.90
|
||||
Other | | 0.07528 | | | 0.55
|
||||
|
||||
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: 0:00:13
|
||||
Reference in New Issue
Block a user