new SNAP potential for W
This commit is contained in:
Steve Plimpton
5008
examples/snap/He_He_JW2013.table
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5008
examples/snap/He_He_JW2013.table
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File diff suppressed because it is too large
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17
examples/snap/W.SNAP_HePair.pot
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17
examples/snap/W.SNAP_HePair.pot
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# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. to appear in arxiv Feb2017, W-He and He-He from Juslin, N. and Wirth, B. D. Journal of Nuclear Materials, 423, (2013) p61-63
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#
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# Definition of SNAP+ZBL+Tabulated potential.
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variable zblcutinner equal 4
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variable zblcutouter equal 4.8
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variable zblz equal 74
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# Specify hybrid with SNAP, ZBL, and long-range Coulomb
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pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap table spline 10000 table spline 10000
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pair_coeff 1 1 zbl ${zblz} ${zblz}
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pair_coeff * * snap W_2940_2017_2.snapcoeff W W_2940_2017_2.snapparam W NULL
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pair_coeff 2 2 table 1 He_He_JW2013.table HeHe
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pair_coeff 1 2 table 2 W_He_JW2013.table WHe
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#Hybrid/overlay will take all pair styles and add their contributions equally, order of pair_coeff doesnt matter here
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#This is not the case for pair_style hybrid ... where only one pair_coeff is read for each type combination, order matters here.
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16
examples/snap/W_2940_2017_2.pot.snap
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16
examples/snap/W_2940_2017_2.pot.snap
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# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. to appear in arxiv Feb2017
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#
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# Definition of SNAP+ZBL potential.
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variable zblcutinner equal 4
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variable zblcutouter equal 4.8
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variable zblz equal 74
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# Specify hybrid with SNAP, ZBL, and long-range Coulomb
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pair_style hybrid/overlay &
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zbl ${zblcutinner} ${zblcutouter} &
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snap
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pair_coeff 1 1 zbl ${zblz} ${zblz}
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pair_coeff * * snap W_2940_2017_2.snapcoeff W W_2940_2017_2.snapparam W
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#Nomenclature on the snap files are Element_DakotaID_Year_Month
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62
examples/snap/W_2940_2017_2.snapcoeff
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62
examples/snap/W_2940_2017_2.snapcoeff
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@ -0,0 +1,62 @@
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# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. to appear in arxiv Feb2017
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#
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# LAMMPS SNAP coefficients for W
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1 56
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W 0.5 1
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0.781170857801
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-0.001794941735
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-0.016628679036
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-0.066625537037
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-0.073716343967
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-0.062913923923
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0.032552694672
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-0.134901744419
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-0.075076334103
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-0.148558616547
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-0.140808831101
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-0.166749145704
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-0.047487675984
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-0.049892090603
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-0.032483739965
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-0.114766534860
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-0.106759718242
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-0.125894850485
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-0.103409735225
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-0.095247335447
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-0.061998736346
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-0.053895610976
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-0.010799734206
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-0.011644828900
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-0.028316826924
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0.011176085541
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0.064619474684
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-0.023886279996
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-0.004099224312
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-0.056084222496
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-0.035551497650
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-0.056678501024
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-0.004905851656
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-0.015701146162
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-0.008462280779
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0.016429018676
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0.032432633993
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-0.010805361272
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-0.014841893457
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0.019414134562
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-0.008112452759
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-0.002700775447
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0.007032887063
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-0.009706065042
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0.008385967833
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0.028606085876
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-0.007003591067
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0.006467260152
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-0.006666986361
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0.029243285316
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0.002477673872
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-0.000199497504
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0.004068954075
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0.006036129972
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-0.013010633924
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-0.008314173699
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12
examples/snap/W_2940_2017_2.snapparam
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12
examples/snap/W_2940_2017_2.snapparam
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# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. to appear in arxiv Feb2017
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#
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# required
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rcutfac 4.73442
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twojmax 8
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# optional
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gamma 1
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rfac0 0.99363
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rmin0 0
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diagonalstyle 3
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333
examples/snap/W_He_JW2013.table
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333
examples/snap/W_He_JW2013.table
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@ -0,0 +1,333 @@
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# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Juslin, N. and Wirth, B. D. Journal of Nuclear Materials, 423, (2013) p61-63
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#
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#-> LAMMPS Potential File in tabular format. <-#
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# N. Juslin and B.D. Wirth, J. Nucl. Mater. 432: 61-66 (2013). #
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# Implemented by K.D. Hammond (2013) karlh@utk.edu
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WHe
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N 325
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1 0.000001 193967.941432641 21165142.7035409
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2 0.02 88781.7058271842 5199760.86773195
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3 0.03 54461.7226844158 2255783.27652381
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4 0.04 37754.4525147374 1233285.07338825
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5 0.05 28027.0551422937 765154.791685769
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6 0.06 21746.7711436002 514318.047209743
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7 0.07 17407.2122555268 365457.111099578
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8 0.08 14260.380890756 270524.172812057
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9 0.09 11894.315375388 206649.630589727
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10 0.1 10064.3593879466 161847.200920021
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11 0.11 8616.61401638085 129358.142417815
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12 0.12 7449.7679909506 105145.917230655
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13 0.13 6494.61875555217 86685.1834957916
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14 0.14 5702.42313976808 72334.2424211515
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15 0.15 5037.94580316996 60990.8171175998
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16 0.16 4475.14199778904 51894.0939422829
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17 0.17 3994.38401078788 44506.229619365
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18 0.18 3580.62666819885 38438.9489608325
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19 0.19 3222.16279673461 33406.7013437966
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20 0.2 2909.75986785247 29195.976537891
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21 0.21 2636.04908399207 25644.7364933058
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22 0.22 2395.08534986163 22628.3414553063
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23 0.23 2182.02521022247 20049.740107058
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24 0.24 1992.88767473625 17832.5164484929
|
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25 0.25 1824.374223221 15915.8858113167
|
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26 0.26 1673.73168801722 14251.0430039002
|
||||
27 0.27 1538.64662154286 12798.4627755747
|
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28 0.28 1417.16307190682 11525.8804272463
|
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29 0.29 1307.61796220838 10406.7644777657
|
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30 0.3 1208.58985019291 9419.14958758174
|
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31 0.31 1118.8579596074 8544.73619272459
|
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32 0.32 1037.36917029033 7768.18965475981
|
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33 0.33 963.211228625566 7076.59012069084
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34 0.34 895.590859433663 6458.9972713357
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35 0.35 833.815769676712 5906.10340798657
|
||||
36 0.36 777.27976462076 5409.9550164674
|
||||
37 0.37 725.450370074705 4963.72782166695
|
||||
38 0.38 677.858485369477 4561.54392990095
|
||||
39 0.39 634.089691821654 4198.3223154716
|
||||
40 0.4 593.776918443069 3869.65589682796
|
||||
41 0.41 556.594226358163 3571.70994736531
|
||||
42 0.42 522.251519987548 3301.13772506169
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||||
43 0.43 490.490029664824 3055.01007668961
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||||
44 0.44 461.07843929567 2830.75644369566
|
||||
45 0.45 433.809555685745 2626.11521737135
|
||||
46 0.46 408.497434574275 2439.09179705296
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||||
47 0.47 384.974893215623 2267.92302383156
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||||
48 0.48 363.091351319355 2111.04691385653
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||||
49 0.49 342.710951882019 1967.07681501168
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50 0.5 323.710921379843 1834.77927007332
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||||
51 0.51 305.980135298364 1713.05499722693
|
||||
52 0.52 289.417860333203 1600.9225017701
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||||
53 0.53 273.932649026687 1497.50391617084
|
||||
54 0.54 259.44136628296 1402.0127334168
|
||||
55 0.55 245.86833026895 1313.74315392891
|
||||
56 0.56 233.144552771494 1232.06081168718
|
||||
57 0.57 221.207066231741 1156.3946825672
|
||||
58 0.58 209.998326488761 1086.23000874818
|
||||
59 0.59 199.465681793803 1021.10209864685
|
||||
60 0.6 189.560899952328 960.590883129588
|
||||
61 0.61 180.239746551915 904.316126537919
|
||||
62 0.62 171.461608172096 851.933205957983
|
||||
63 0.63 163.189155273495 803.129384679904
|
||||
64 0.64 155.388040149985 757.62051633995
|
||||
65 0.65 148.026625916815 715.148125151611
|
||||
66 0.66 141.075743014823 675.476815185188
|
||||
67 0.67 134.508470148273 638.391968073426
|
||||
68 0.68 128.299936952045 603.697693987706
|
||||
69 0.69 122.427146011509 571.215005397664
|
||||
70 0.7 116.868812142757 540.780187122909
|
||||
71 0.71 111.605217088269 512.243339613345
|
||||
72 0.72 106.618077998551 485.467075341772
|
||||
73 0.73 101.890428258492 460.32535073159
|
||||
74 0.74 97.4065093817089 436.702418234594
|
||||
75 0.75 93.1516728402801 414.491885070093
|
||||
76 0.76 89.1122908237631 393.595866780115
|
||||
77 0.77 85.2756750325343 373.92422518237
|
||||
78 0.78 81.6300027083206 355.393881543952
|
||||
79 0.79 78.1642491910339 337.928196880203
|
||||
80 0.8 74.8681263671512 321.456412227117
|
||||
81 0.81 71.7320264421784 305.913142560798
|
||||
82 0.82 68.7469705293107 291.237918759986
|
||||
83 0.83 65.9045615992059 277.374772641144
|
||||
84 0.84 63.1969413826496 264.271860652001
|
||||
85 0.85 60.6167508595336 251.881122298665
|
||||
86 0.86 58.1570940046202 240.157969812335
|
||||
87 0.87 55.8115044935616 229.061005941579
|
||||
88 0.88 53.5739151020755 218.551767091662
|
||||
89 0.89 51.4386295574478 208.594489329042
|
||||
90 0.9 49.400296625012 199.15589503172
|
||||
91 0.91 47.4538862332645 190.204998198848
|
||||
92 0.92 45.5946674600827 181.712926639528
|
||||
93 0.93 43.818188219384 173.652759444123
|
||||
94 0.94 42.1202565026948 165.999378304597
|
||||
95 0.95 40.4969230436942 158.729331395598
|
||||
96 0.96 38.944465286023 151.820708657476
|
||||
97 0.97 37.4593725456438 145.253027437895
|
||||
98 0.98 36.03833226895 139.00712755184
|
||||
99 0.99 34.6782172967515 133.065074912029
|
||||
100 1 33.3760740523261 127.410072964226
|
||||
101 1.01 32.1291115790037 122.026381235854
|
||||
102 1.02 30.9346913593292 116.899240372539
|
||||
103 1.03 29.7903178538011 112.014803096661
|
||||
104 1.04 28.6936297025718 107.360070575369
|
||||
105 1.05 27.6423915383737 102.922833733498
|
||||
106 1.06 26.6344863633652 98.69161908997
|
||||
107 1.07 25.6679084466039 94.6556387351718
|
||||
108 1.08 24.7407567025028 90.804744101767
|
||||
109 1.09 23.8272933774771 87.0424919424945
|
||||
110 1.1 22.9746938084833 83.501083250349
|
||||
111 1.11 22.1568053467682 80.0995862713648
|
||||
112 1.12 21.372249301539 76.8339257499533
|
||||
113 1.13 20.6196874341871 73.7000865054019
|
||||
114 1.14 19.8978213575361 70.6941134318681
|
||||
115 1.15 19.2053919350916 67.8121114983956
|
||||
116 1.16 18.5411786802966 65.0502457488983
|
||||
117 1.17 17.9039991557794 62.4047413021631
|
||||
118 1.18 17.2927083726064 59.8718833518619
|
||||
119 1.19 16.7061981895337 57.4480171665332
|
||||
120 1.2 16.1433967122567 55.1295480895992
|
||||
121 1.21 15.6032676926612 52.9129415393513
|
||||
122 1.22 15.0848099280771 50.7947230089626
|
||||
123 1.23 14.5870566605305 48.7714780664787
|
||||
124 1.24 14.1090749759875 46.8398523548244
|
||||
125 1.25 13.6499652036138 44.9965515917961
|
||||
126 1.26 13.2088603150229 43.2383415700692
|
||||
127 1.27 12.784925323525 41.5620481571964
|
||||
128 1.28 12.3773566833817 39.9645572956038
|
||||
129 1.29 11.9853816890583 38.4428150025965
|
||||
130 1.3 11.60825787447 36.9938273703497
|
||||
131 1.31 11.2452724122346 35.6146605659201
|
||||
132 1.32 10.8957415129272 34.3024408312399
|
||||
133 1.33 10.5590098243284 33.0543544831148
|
||||
134 1.34 10.234449830679 31.8676479132323
|
||||
135 1.35 9.92146125192414 30.739627588146
|
||||
136 1.36 9.61947044297006 29.6676600492951
|
||||
137 1.37 9.32792979293674 28.6491719129885
|
||||
138 1.38 9.04631712440562 27.6816498704143
|
||||
139 1.39 8.77413509267092 26.7626406876384
|
||||
140 1.4 8.51091058499253 25.8897512055996
|
||||
141 1.41 8.25619411984519 25.0606483401084
|
||||
142 1.42 8.00955924617449 24.2730590818669
|
||||
143 1.43 7.77060194264106 23.524770496429
|
||||
144 1.44 7.53894001687615 22.8136297242495
|
||||
145 1.45 7.31421250473534 22.1375439806457
|
||||
146 1.46 7.09607906954318 21.4944805558102
|
||||
147 1.47 6.88421940134788 20.8824668148159
|
||||
148 1.48 6.678332616175 20.2995901976151
|
||||
149 1.49 6.47813665527576 19.743998219024
|
||||
150 1.5 6.28336768437487 19.2138984687485
|
||||
151 1.51 6.09377949293196 18.7075586113629
|
||||
152 1.52 5.90914289338127 18.2233063863173
|
||||
153 1.53 5.72924512039265 17.759529607943
|
||||
154 1.54 5.55388923011117 17.3146761654411
|
||||
155 1.55 5.38289349942409 16.8872540228954
|
||||
156 1.56 5.21609082520001 16.4758312192575
|
||||
157 1.57 5.05332812353902 16.0790358683639
|
||||
158 1.58 4.89446572903546 15.6955561589207
|
||||
159 1.59 4.73937679401809 15.3241403545121
|
||||
160 1.6 4.58794668780786 14.9635967935988
|
||||
161 1.61 4.44007239596442 14.6127938895147
|
||||
162 1.62 4.29566191954302 14.2706601304803
|
||||
163 1.63 4.15463367433779 13.9361840795741
|
||||
164 1.64 4.01691589014092 13.6084143747644
|
||||
165 1.65 3.88244600998598 13.2864597288958
|
||||
166 1.66 3.75117008941481 12.9694889296766
|
||||
167 1.67 3.62304219570535 12.6567308397093
|
||||
168 1.68 3.49802380713948 12.3474743964548
|
||||
169 1.69 3.37608321225264 12.04106861226
|
||||
170 1.7 3.25719490908079 11.7369225743464
|
||||
171 1.71 3.14133900441368 11.4345054448136
|
||||
172 1.72 3.02850061304264 11.1333464606264
|
||||
173 1.73 2.91866925702027 10.8330349336425
|
||||
174 1.74 2.81183826489826 10.533220250582
|
||||
175 1.75 2.70800417099883 10.233611873045
|
||||
176 1.76 2.60716611463897 9.93397933750975
|
||||
177 1.77 2.50932523941003 9.63415225533254
|
||||
178 1.78 2.41448409240832 9.3340203127359
|
||||
179 1.79 2.3226460234938 9.03353327083141
|
||||
180 1.8 2.23381458454253 8.732700965596
|
||||
181 1.81 2.14799292869986 8.43159330788831
|
||||
182 1.82 2.06518320961743 8.13034028344418
|
||||
183 1.83 1.98538598072548 7.82913195286937
|
||||
184 1.84 1.90859959447164 7.52821845164772
|
||||
185 1.85 1.83481960157053 7.2279099901466
|
||||
186 1.86 1.7640381502589 6.92857685359786
|
||||
187 1.87 1.69624338555161 6.63064940211416
|
||||
188 1.88 1.63141884849222 6.33461807069079
|
||||
189 1.89 1.56954287538349 6.04103336918388
|
||||
190 1.9 1.51058799706618 5.75050588234672
|
||||
191 1.91 1.45452033816503 5.46370626978796
|
||||
192 1.92 1.40129901631838 5.18136526601165
|
||||
193 1.93 1.35087554145878 4.90427368037354
|
||||
194 1.94 1.30319321504351 4.63328239712837
|
||||
195 1.95 1.25818652931969 4.36930237539354
|
||||
196 1.96 1.21578056655756 4.11330464916909
|
||||
197 1.97 1.17589039832831 3.86632032733041
|
||||
198 1.98 1.13842048472736 3.62944059362462
|
||||
199 1.99 1.10326407363948 3.4038167066833
|
||||
200 2 1.07030260000113 3.19065999999702
|
||||
201 2.01 1.03940508502285 2.99124188195356
|
||||
202 2.02 1.01042753546074 2.80689383580147
|
||||
203 2.03 0.98321234287971 2.63900741967382
|
||||
204 2.04 0.957587682867711 2.48903426657353
|
||||
205 2.05 0.93336691431989 2.35848608439528
|
||||
206 2.06 0.910347978676441 2.24893465587638
|
||||
207 2.07 0.888312799175878 2.16201183866769
|
||||
208 2.08 0.867026680100139 2.09940956527362
|
||||
209 2.09 0.846311972535292 2.0501194750481
|
||||
210 2.1 0.826052090711088 2.00205155230487
|
||||
211 2.11 0.806267097861257 1.95513674544071
|
||||
212 2.12 0.786945609506685 1.90934585391834
|
||||
213 2.13 0.7680765291529 1.86465047725327
|
||||
214 2.14 0.749649040410966 1.82102299086693
|
||||
215 2.15 0.731652599355765 1.77843652275056
|
||||
216 2.16 0.714076927113717 1.73686493090964
|
||||
217 2.17 0.696912002672274 1.69628278155967
|
||||
218 2.18 0.680148055903811 1.65666532804561
|
||||
219 2.19 0.663775560796824 1.61798849045792
|
||||
220 2.2 0.647785228887586 1.5802288359199
|
||||
221 2.21 0.632168002885678 1.54336355952145
|
||||
222 2.22 0.616915050487049 1.50737046587586
|
||||
223 2.23 0.602017758368489 1.47222795127685
|
||||
224 2.24 0.587467726357617 1.43791498643425
|
||||
225 2.25 0.573256761772716 1.40441109976729
|
||||
226 2.26 0.559376873926913 1.37169636123572
|
||||
227 2.27 0.54582026879146 1.33975136668933
|
||||
228 2.28 0.532579343812991 1.30855722271748
|
||||
229 2.29 0.519646682879861 1.27809553198093
|
||||
230 2.3 0.507015051432831 1.24834837900889
|
||||
231 2.31 0.494677391715517 1.21929831644497
|
||||
232 2.32 0.482626818160208 1.19092835172618
|
||||
233 2.33 0.470856612904789 1.16322193418007
|
||||
234 2.34 0.459360221436662 1.1361629425252
|
||||
235 2.35 0.448131248359705 1.10973567276124
|
||||
236 2.36 0.437163453280438 1.08392482643501
|
||||
237 2.37 0.426450746809703 1.05871549926971
|
||||
238 2.38 0.415987186676291 1.0340931701448
|
||||
239 2.39 0.405766973949056 1.01004369041464
|
||||
240 2.4 0.395784449364215 0.986553273554313
|
||||
241 2.41 0.38603408975458 0.963608485121541
|
||||
242 2.42 0.376510504577652 0.941196233024116
|
||||
243 2.43 0.367208432539548 0.919303758082476
|
||||
244 2.44 0.358122738311864 0.897918624877599
|
||||
245 2.45 0.349248409338683 0.877028712874665
|
||||
246 2.46 0.340580552730998 0.85662220781334
|
||||
247 2.47 0.332114392245936 0.83668759335581
|
||||
248 2.48 0.323845265348255 0.8172136429841
|
||||
249 2.49 0.315768620351645 0.798189412138432
|
||||
250 2.5 0.307880013637488 0.779604230588763
|
||||
251 2.51 0.300175106948751 0.761447695031842
|
||||
252 2.52 0.292649664756829 0.743709661906479
|
||||
253 2.53 0.285299551699157 0.726380240419923
|
||||
254 2.54 0.278120730085547 0.70944978577854
|
||||
255 2.55 0.271109257471214 0.69290889261619
|
||||
256 2.56 0.264149883217677 0.704309455966822
|
||||
257 2.57 0.257023670963235 0.720548414483017
|
||||
258 2.58 0.249746544950963 0.73449858053557
|
||||
259 2.59 0.242341191411443 0.746201328856265
|
||||
260 2.6 0.234829852474346 0.755704032488528
|
||||
261 2.61 0.227234268357011 0.763059628544665
|
||||
262 2.62 0.219575623890343 0.768326185205915
|
||||
263 2.63 0.211874499363033 0.771566471270733
|
||||
264 2.64 0.204150825652343 0.772847529495918
|
||||
265 2.65 0.196423843597567 0.772240254912945
|
||||
266 2.66 0.188712067560753 0.769818979238484
|
||||
267 2.67 0.181033253108439 0.765661062433794
|
||||
268 2.68 0.17340436873789 0.759846492402718
|
||||
269 2.69 0.165841571561793 0.752457493752577
|
||||
270 2.7 0.158360186856416 0.743578146476553
|
||||
271 2.71 0.150974691370005 0.733294015350452
|
||||
272 2.72 0.14369870028059 0.721691790771177
|
||||
273 2.73 0.136544957685405 0.708858941699004
|
||||
274 2.74 0.129525330497857 0.69488338130108
|
||||
275 2.75 0.122650805622294 0.679853145829612
|
||||
276 2.76 0.115931490271846 0.663856087205069
|
||||
277 2.77 0.10937661529017 0.646979579712699
|
||||
278 2.78 0.102994541334199 0.629310241159726
|
||||
279 2.79 0.0967927677717845 0.610933668781077
|
||||
280 2.8 0.0907779441455664 0.591934190123306
|
||||
281 2.81 0.0849558840523623 0.572394629079895
|
||||
282 2.82 0.0793315812859323 0.552396087196204
|
||||
283 2.83 0.0739092280900552 0.532017740309284
|
||||
284 2.84 0.0686922353684514 0.51133665053656
|
||||
285 2.85 0.0636832546982004 0.490427593578163
|
||||
286 2.86 0.058884201993894 0.469362901250494
|
||||
287 2.87 0.0542962826708072 0.448212319123508
|
||||
288 2.88 0.0499200181568738 0.427042879091302
|
||||
289 2.89 0.04575527360515 0.405918786664859
|
||||
290 2.9 0.0418012866607671 0.384901322737369
|
||||
291 2.91 0.0380566971390415 0.364048759536354
|
||||
292 2.92 0.0345195774744505 0.343416290443013
|
||||
293 2.93 0.0311874638035265 0.323055973327595
|
||||
294 2.94 0.0280573875483925 0.303016687020528
|
||||
295 2.95 0.0251259073715924 0.283344100512051
|
||||
296 2.96 0.0223891413770724 0.264080654448684
|
||||
297 2.97 0.0198427994365954 0.245265554472591
|
||||
298 2.98 0.017482215525515 0.226934775930029
|
||||
299 2.99 0.0153023799566589 0.20912107945741
|
||||
300 3 0.0132979714060716 0.191854036938167
|
||||
301 3.01 0.0114633886294948 0.175160067310366
|
||||
302 3.02 0.009792781773727 0.159062481694054
|
||||
303 3.03 0.00828008319235769 0.143581537298372
|
||||
304 3.04 0.00691903768080766 0.128734499561665
|
||||
305 3.05 0.00570323205109961 0.114535711972949
|
||||
306 3.06 0.0046261239723178 0.100996673020243
|
||||
307 3.07 0.00368107000826405 0.088126119710232
|
||||
308 3.08 0.00286135278937321 0.0759301171045549
|
||||
309 3.09 0.00216020726148435 0.0644121533205429
|
||||
310 3.1 0.00157084595956787 0.0535732394484653
|
||||
311 3.11 0.00108648325995938 0.0434120138431347
|
||||
312 3.12 0.000700358570037423 0.0339248502550448
|
||||
313 3.13 0.000405758419588332 0.0251059692749879
|
||||
314 3.14 0.000196037423311657 0.0169475525761798
|
||||
315 3.15 6.46380890244662E-05 0.00943985944932857
|
||||
316 3.16 5.1094511057313E-06 0.00257134513861945
|
||||
317 3.17 0 0
|
||||
318 3.18 0 0
|
||||
319 3.19 0 0
|
||||
320 3.2 0 0
|
||||
321 3.21 0 0
|
||||
322 3.22 0 0
|
||||
323 3.23 0 0
|
||||
324 3.24 0 0
|
||||
325 3.25 0 0
|
||||
45
examples/snap/in.snap.W.2940
Normal file
45
examples/snap/in.snap.W.2940
Normal file
@ -0,0 +1,45 @@
|
||||
# Demonstrate SNAP Ta potential
|
||||
|
||||
# Initialize simulation
|
||||
|
||||
variable nsteps index 100
|
||||
variable nrep equal 4
|
||||
variable a equal 3.1803
|
||||
units metal
|
||||
|
||||
# generate the box and atom positions using a BCC lattice
|
||||
|
||||
variable nx equal ${nrep}
|
||||
variable ny equal ${nrep}
|
||||
variable nz equal ${nrep}
|
||||
|
||||
boundary p p p
|
||||
|
||||
lattice bcc $a
|
||||
region box block 0 ${nx} 0 ${ny} 0 ${nz}
|
||||
create_box 1 box
|
||||
create_atoms 1 box
|
||||
|
||||
mass 1 183.84
|
||||
|
||||
# choose potential
|
||||
|
||||
include W_2940_2017_2.pot.snap
|
||||
|
||||
# Setup output
|
||||
|
||||
thermo 10
|
||||
thermo_modify norm yes
|
||||
|
||||
# Set up NVE run
|
||||
|
||||
timestep 0.5e-3
|
||||
neighbor 1.0 bin
|
||||
neigh_modify once no every 1 delay 0 check yes
|
||||
|
||||
# Run MD
|
||||
|
||||
velocity all create 300.0 4928459
|
||||
fix 1 all nve
|
||||
run ${nsteps}
|
||||
|
||||
48
examples/snap/in.snap.hybrid.WSNAP.HePair
Normal file
48
examples/snap/in.snap.hybrid.WSNAP.HePair
Normal file
@ -0,0 +1,48 @@
|
||||
# Demonstrate SNAP Ta potential
|
||||
|
||||
# Initialize simulation
|
||||
|
||||
variable nsteps index 100
|
||||
variable nrep equal 4
|
||||
variable a equal 3.1803
|
||||
units metal
|
||||
|
||||
# generate the box and atom positions using a BCC lattice
|
||||
|
||||
variable nx equal ${nrep}
|
||||
variable ny equal ${nrep}
|
||||
variable nz equal ${nrep}
|
||||
|
||||
boundary p p p
|
||||
|
||||
lattice bcc $a
|
||||
region box block 0 ${nx} 0 ${ny} 0 ${nz}
|
||||
create_box 2 box
|
||||
create_atoms 1 box
|
||||
mass 1 183.84
|
||||
mass 2 4.0026
|
||||
|
||||
set group all type/fraction 2 0.05 3590153 # Change 5% of W to He
|
||||
group tungsten type 1
|
||||
group helium type 2
|
||||
# choose potential
|
||||
|
||||
include W.SNAP_HePair.pot
|
||||
|
||||
# Setup output
|
||||
|
||||
thermo 10
|
||||
thermo_modify norm yes
|
||||
|
||||
# Set up NVE run
|
||||
|
||||
timestep 0.5e-3
|
||||
neighbor 1.0 bin
|
||||
neigh_modify once no every 1 delay 0 check yes
|
||||
|
||||
# Run MD
|
||||
|
||||
velocity all create 300.0 4928459
|
||||
fix 1 all nve
|
||||
run ${nsteps}
|
||||
|
||||
144
examples/snap/log.21Feb17.snap.W.2940.g++.1
Normal file
144
examples/snap/log.21Feb17.snap.W.2940.g++.1
Normal file
@ -0,0 +1,144 @@
|
||||
LAMMPS (13 Feb 2017)
|
||||
# Demonstrate SNAP Ta potential
|
||||
|
||||
# Initialize simulation
|
||||
|
||||
variable nsteps index 100
|
||||
variable nrep equal 4
|
||||
variable a equal 3.1803
|
||||
units metal
|
||||
|
||||
# generate the box and atom positions using a BCC lattice
|
||||
|
||||
variable nx equal ${nrep}
|
||||
variable nx equal 4
|
||||
variable ny equal ${nrep}
|
||||
variable ny equal 4
|
||||
variable nz equal ${nrep}
|
||||
variable nz equal 4
|
||||
|
||||
boundary p p p
|
||||
|
||||
lattice bcc $a
|
||||
lattice bcc 3.1803
|
||||
Lattice spacing in x,y,z = 3.1803 3.1803 3.1803
|
||||
region box block 0 ${nx} 0 ${ny} 0 ${nz}
|
||||
region box block 0 4 0 ${ny} 0 ${nz}
|
||||
region box block 0 4 0 4 0 ${nz}
|
||||
region box block 0 4 0 4 0 4
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (12.7212 12.7212 12.7212)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 128 atoms
|
||||
|
||||
mass 1 183.84
|
||||
|
||||
# choose potential
|
||||
|
||||
include W_2940_2017_2.pot.snap
|
||||
# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. to appear in arxiv Feb2017
|
||||
#
|
||||
# Definition of SNAP+ZBL potential.
|
||||
variable zblcutinner equal 4
|
||||
variable zblcutouter equal 4.8
|
||||
variable zblz equal 74
|
||||
|
||||
# Specify hybrid with SNAP, ZBL, and long-range Coulomb
|
||||
|
||||
pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap
|
||||
pair_style hybrid/overlay zbl 4 ${zblcutouter} snap
|
||||
pair_style hybrid/overlay zbl 4 4.8 snap
|
||||
pair_coeff 1 1 zbl ${zblz} ${zblz}
|
||||
pair_coeff 1 1 zbl 74 ${zblz}
|
||||
pair_coeff 1 1 zbl 74 74
|
||||
pair_coeff * * snap W_2940_2017_2.snapcoeff W W_2940_2017_2.snapparam W
|
||||
Reading potential file W_2940_2017_2.snapcoeff with DATE: 2017-02-20
|
||||
SNAP Element = W, Radius 0.5, Weight 1
|
||||
Reading potential file W_2940_2017_2.snapparam with DATE: 2017-02-20
|
||||
SNAP keyword rcutfac 4.73442
|
||||
SNAP keyword twojmax 8
|
||||
SNAP keyword gamma 1
|
||||
SNAP keyword rfac0 0.99363
|
||||
SNAP keyword rmin0 0
|
||||
SNAP keyword diagonalstyle 3
|
||||
|
||||
#Nomenclature on the snap files are Element_DakotaID_Year_Month
|
||||
|
||||
# Setup output
|
||||
|
||||
thermo 10
|
||||
thermo_modify norm yes
|
||||
|
||||
# Set up NVE run
|
||||
|
||||
timestep 0.5e-3
|
||||
neighbor 1.0 bin
|
||||
neigh_modify once no every 1 delay 0 check yes
|
||||
|
||||
# Run MD
|
||||
|
||||
velocity all create 300.0 4928459
|
||||
fix 1 all nve
|
||||
run ${nsteps}
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.8
|
||||
ghost atom cutoff = 5.8
|
||||
binsize = 2.9, bins = 5 5 5
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair zbl, perpetual, half/full from (2)
|
||||
attributes: half, newton on
|
||||
pair build: halffull/newton
|
||||
stencil: none
|
||||
bin: none
|
||||
(2) pair snap, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Memory usage per processor = 5.14696 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 300 -11.028325 0 -10.98985 3010.497
|
||||
10 293.40666 -11.027479 0 -10.989849 3246.0559
|
||||
20 274.27375 -11.025025 0 -10.989849 3927.9497
|
||||
30 244.50457 -11.021207 0 -10.989849 4983.5484
|
||||
40 207.0784 -11.016407 0 -10.989849 6299.9473
|
||||
50 165.74442 -11.011105 0 -10.989848 7736.5123
|
||||
60 124.62181 -11.005831 0 -10.989848 9140.8587
|
||||
70 87.744792 -11.001101 0 -10.989848 10366.489
|
||||
80 58.605244 -10.997364 0 -10.989848 11289.914
|
||||
90 39.754503 -10.994946 0 -10.989848 11824.945
|
||||
100 32.524085 -10.994019 0 -10.989848 11932.118
|
||||
Loop time of 11.8271 on 1 procs for 100 steps with 128 atoms
|
||||
|
||||
Performance: 0.365 ns/day, 65.706 hours/ns, 8.455 timesteps/s
|
||||
99.9% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 11.826 | 11.826 | 11.826 | 0.0 | 99.99
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00
|
||||
Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.00
|
||||
Modify | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00
|
||||
Other | | 0.0002718 | | | 0.00
|
||||
|
||||
Nlocal: 128 ave 128 max 128 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 727 ave 727 max 727 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3712 ave 3712 max 3712 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 7424 ave 7424 max 7424 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7424
|
||||
Ave neighs/atom = 58
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:11
|
||||
144
examples/snap/log.21Feb17.snap.W.2940.g++.4
Normal file
144
examples/snap/log.21Feb17.snap.W.2940.g++.4
Normal file
@ -0,0 +1,144 @@
|
||||
LAMMPS (13 Feb 2017)
|
||||
# Demonstrate SNAP Ta potential
|
||||
|
||||
# Initialize simulation
|
||||
|
||||
variable nsteps index 100
|
||||
variable nrep equal 4
|
||||
variable a equal 3.1803
|
||||
units metal
|
||||
|
||||
# generate the box and atom positions using a BCC lattice
|
||||
|
||||
variable nx equal ${nrep}
|
||||
variable nx equal 4
|
||||
variable ny equal ${nrep}
|
||||
variable ny equal 4
|
||||
variable nz equal ${nrep}
|
||||
variable nz equal 4
|
||||
|
||||
boundary p p p
|
||||
|
||||
lattice bcc $a
|
||||
lattice bcc 3.1803
|
||||
Lattice spacing in x,y,z = 3.1803 3.1803 3.1803
|
||||
region box block 0 ${nx} 0 ${ny} 0 ${nz}
|
||||
region box block 0 4 0 ${ny} 0 ${nz}
|
||||
region box block 0 4 0 4 0 ${nz}
|
||||
region box block 0 4 0 4 0 4
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (12.7212 12.7212 12.7212)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 128 atoms
|
||||
|
||||
mass 1 183.84
|
||||
|
||||
# choose potential
|
||||
|
||||
include W_2940_2017_2.pot.snap
|
||||
# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. to appear in arxiv Feb2017
|
||||
#
|
||||
# Definition of SNAP+ZBL potential.
|
||||
variable zblcutinner equal 4
|
||||
variable zblcutouter equal 4.8
|
||||
variable zblz equal 74
|
||||
|
||||
# Specify hybrid with SNAP, ZBL, and long-range Coulomb
|
||||
|
||||
pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap
|
||||
pair_style hybrid/overlay zbl 4 ${zblcutouter} snap
|
||||
pair_style hybrid/overlay zbl 4 4.8 snap
|
||||
pair_coeff 1 1 zbl ${zblz} ${zblz}
|
||||
pair_coeff 1 1 zbl 74 ${zblz}
|
||||
pair_coeff 1 1 zbl 74 74
|
||||
pair_coeff * * snap W_2940_2017_2.snapcoeff W W_2940_2017_2.snapparam W
|
||||
Reading potential file W_2940_2017_2.snapcoeff with DATE: 2017-02-20
|
||||
SNAP Element = W, Radius 0.5, Weight 1
|
||||
Reading potential file W_2940_2017_2.snapparam with DATE: 2017-02-20
|
||||
SNAP keyword rcutfac 4.73442
|
||||
SNAP keyword twojmax 8
|
||||
SNAP keyword gamma 1
|
||||
SNAP keyword rfac0 0.99363
|
||||
SNAP keyword rmin0 0
|
||||
SNAP keyword diagonalstyle 3
|
||||
|
||||
#Nomenclature on the snap files are Element_DakotaID_Year_Month
|
||||
|
||||
# Setup output
|
||||
|
||||
thermo 10
|
||||
thermo_modify norm yes
|
||||
|
||||
# Set up NVE run
|
||||
|
||||
timestep 0.5e-3
|
||||
neighbor 1.0 bin
|
||||
neigh_modify once no every 1 delay 0 check yes
|
||||
|
||||
# Run MD
|
||||
|
||||
velocity all create 300.0 4928459
|
||||
fix 1 all nve
|
||||
run ${nsteps}
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.8
|
||||
ghost atom cutoff = 5.8
|
||||
binsize = 2.9, bins = 5 5 5
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair zbl, perpetual, half/full from (2)
|
||||
attributes: half, newton on
|
||||
pair build: halffull/newton
|
||||
stencil: none
|
||||
bin: none
|
||||
(2) pair snap, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Memory usage per processor = 5.12833 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 300 -11.028325 0 -10.98985 3010.497
|
||||
10 293.22504 -11.027456 0 -10.989849 3258.275
|
||||
20 273.60084 -11.024939 0 -10.989849 3973.9038
|
||||
30 243.15327 -11.021034 0 -10.989849 5077.9172
|
||||
40 205.01905 -11.016142 0 -10.989849 6448.4941
|
||||
50 163.10914 -11.010767 0 -10.989848 7935.6835
|
||||
60 121.67854 -11.005453 0 -10.989848 9378.9959
|
||||
70 84.846972 -11.000729 0 -10.989848 10626.301
|
||||
80 56.127265 -10.997046 0 -10.989848 11551.687
|
||||
90 38.025013 -10.994724 0 -10.989847 12069.936
|
||||
100 31.768127 -10.993922 0 -10.989847 12145.648
|
||||
Loop time of 3.03545 on 4 procs for 100 steps with 128 atoms
|
||||
|
||||
Performance: 1.423 ns/day, 16.864 hours/ns, 32.944 timesteps/s
|
||||
99.9% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.9594 | 2.9866 | 3.0319 | 1.6 | 98.39
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.0024238 | 0.047825 | 0.075032 | 12.5 | 1.58
|
||||
Output | 0.00021601 | 0.00024045 | 0.00027442 | 0.0 | 0.01
|
||||
Modify | 9.6798e-05 | 0.00011188 | 0.00011802 | 0.0 | 0.00
|
||||
Other | | 0.000698 | | | 0.02
|
||||
|
||||
Nlocal: 32 ave 32 max 32 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 431 ave 431 max 431 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 928 ave 928 max 928 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 1856 ave 1856 max 1856 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 7424
|
||||
Ave neighs/atom = 58
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:03
|
||||
179
examples/snap/log.21Feb17.snap.hybrid.WSNAP.HePair.g++.1
Normal file
179
examples/snap/log.21Feb17.snap.hybrid.WSNAP.HePair.g++.1
Normal file
@ -0,0 +1,179 @@
|
||||
LAMMPS (13 Feb 2017)
|
||||
# Demonstrate SNAP Ta potential
|
||||
|
||||
# Initialize simulation
|
||||
|
||||
variable nsteps index 100
|
||||
variable nrep equal 4
|
||||
variable a equal 3.1803
|
||||
units metal
|
||||
|
||||
# generate the box and atom positions using a BCC lattice
|
||||
|
||||
variable nx equal ${nrep}
|
||||
variable nx equal 4
|
||||
variable ny equal ${nrep}
|
||||
variable ny equal 4
|
||||
variable nz equal ${nrep}
|
||||
variable nz equal 4
|
||||
|
||||
boundary p p p
|
||||
|
||||
lattice bcc $a
|
||||
lattice bcc 3.1803
|
||||
Lattice spacing in x,y,z = 3.1803 3.1803 3.1803
|
||||
region box block 0 ${nx} 0 ${ny} 0 ${nz}
|
||||
region box block 0 4 0 ${ny} 0 ${nz}
|
||||
region box block 0 4 0 4 0 ${nz}
|
||||
region box block 0 4 0 4 0 4
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 0) to (12.7212 12.7212 12.7212)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 128 atoms
|
||||
mass 1 183.84
|
||||
mass 2 4.0026
|
||||
|
||||
set group all type/fraction 2 0.05 3590153 # Change 5% of W to He
|
||||
5 settings made for type/fraction
|
||||
group tungsten type 1
|
||||
123 atoms in group tungsten
|
||||
group helium type 2
|
||||
5 atoms in group helium
|
||||
# choose potential
|
||||
|
||||
include W.SNAP_HePair.pot
|
||||
# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. to appear in arxiv Feb2017, W-He and He-He from Juslin, N. and Wirth, B. D. Journal of Nuclear Materials, 423, (2013) p61-63
|
||||
#
|
||||
# Definition of SNAP+ZBL+Tabulated potential.
|
||||
variable zblcutinner equal 4
|
||||
variable zblcutouter equal 4.8
|
||||
variable zblz equal 74
|
||||
|
||||
# Specify hybrid with SNAP, ZBL, and long-range Coulomb
|
||||
|
||||
pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap table spline 10000 table spline 10000
|
||||
pair_style hybrid/overlay zbl 4 ${zblcutouter} snap table spline 10000 table spline 10000
|
||||
pair_style hybrid/overlay zbl 4 4.8 snap table spline 10000 table spline 10000
|
||||
pair_coeff 1 1 zbl ${zblz} ${zblz}
|
||||
pair_coeff 1 1 zbl 74 ${zblz}
|
||||
pair_coeff 1 1 zbl 74 74
|
||||
pair_coeff * * snap W_2940_2017_2.snapcoeff W W_2940_2017_2.snapparam W NULL
|
||||
Reading potential file W_2940_2017_2.snapcoeff with DATE: 2017-02-20
|
||||
SNAP Element = W, Radius 0.5, Weight 1
|
||||
Reading potential file W_2940_2017_2.snapparam with DATE: 2017-02-20
|
||||
SNAP keyword rcutfac 4.73442
|
||||
SNAP keyword twojmax 8
|
||||
SNAP keyword gamma 1
|
||||
SNAP keyword rfac0 0.99363
|
||||
SNAP keyword rmin0 0
|
||||
SNAP keyword diagonalstyle 3
|
||||
pair_coeff 2 2 table 1 He_He_JW2013.table HeHe
|
||||
Reading potential file He_He_JW2013.table with DATE: 2017-02-20
|
||||
WARNING: 1 of 4999 force values in table are inconsistent with -dE/dr.
|
||||
Should only be flagged at inflection points (../pair_table.cpp:476)
|
||||
pair_coeff 1 2 table 2 W_He_JW2013.table WHe
|
||||
Reading potential file W_He_JW2013.table with DATE: 2017-02-20
|
||||
WARNING: 3 of 325 force values in table are inconsistent with -dE/dr.
|
||||
Should only be flagged at inflection points (../pair_table.cpp:476)
|
||||
#Hybrid/overlay will take all pair styles and add their contributions equally, order of pair_coeff doesnt matter here
|
||||
#This is not the case for pair_style hybrid ... where only one pair_coeff is read for each type combination, order matters here.
|
||||
|
||||
|
||||
# Setup output
|
||||
|
||||
thermo 10
|
||||
thermo_modify norm yes
|
||||
|
||||
# Set up NVE run
|
||||
|
||||
timestep 0.5e-3
|
||||
neighbor 1.0 bin
|
||||
neigh_modify once no every 1 delay 0 check yes
|
||||
|
||||
# Run MD
|
||||
|
||||
velocity all create 300.0 4928459
|
||||
fix 1 all nve
|
||||
run ${nsteps}
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.8
|
||||
ghost atom cutoff = 5.8
|
||||
binsize = 2.9, bins = 5 5 5
|
||||
6 neighbor lists, perpetual/occasional/extra = 6 0 0
|
||||
(1) pair zbl, perpetual, half/full from (2)
|
||||
attributes: half, newton on
|
||||
pair build: halffull/newton/skip
|
||||
stencil: none
|
||||
bin: none
|
||||
(2) pair snap, perpetual, skip from (6)
|
||||
attributes: full, newton on
|
||||
pair build: skip
|
||||
stencil: none
|
||||
bin: none
|
||||
(3) pair table, perpetual, skip from (5)
|
||||
attributes: half, newton on
|
||||
pair build: skip
|
||||
stencil: none
|
||||
bin: none
|
||||
(4) pair table, perpetual, skip from (5)
|
||||
attributes: half, newton on
|
||||
pair build: skip
|
||||
stencil: none
|
||||
bin: none
|
||||
(5) neighbor class addition, perpetual, half/full from (6)
|
||||
attributes: half, newton on
|
||||
pair build: halffull/newton
|
||||
stencil: none
|
||||
bin: none
|
||||
(6) neighbor class addition, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Memory usage per processor = 7.6729 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 300 -10.438105 0 -10.39963 -5445.2808
|
||||
10 290.48923 -10.436885 0 -10.399629 -5646.4813
|
||||
20 271.18868 -10.434409 0 -10.399629 -5654.4646
|
||||
30 246.2601 -10.431212 0 -10.399629 -5281.8873
|
||||
40 218.69918 -10.427677 0 -10.399629 -4343.3636
|
||||
50 189.12519 -10.423885 0 -10.399629 -2903.1138
|
||||
60 155.55701 -10.419579 0 -10.399629 -1402.2278
|
||||
70 118.83581 -10.414869 0 -10.399629 -146.36141
|
||||
80 85.903126 -10.410645 0 -10.399628 857.74986
|
||||
90 65.223651 -10.407993 0 -10.399628 1494.2746
|
||||
100 59.833542 -10.407302 0 -10.399628 1938.9164
|
||||
Loop time of 11.0736 on 1 procs for 100 steps with 128 atoms
|
||||
|
||||
Performance: 0.390 ns/day, 61.520 hours/ns, 9.030 timesteps/s
|
||||
99.9% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 11.072 | 11.072 | 11.072 | 0.0 | 99.99
|
||||
Neigh | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00
|
||||
Comm | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.00
|
||||
Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00
|
||||
Modify | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.00
|
||||
Other | | 0.0003119 | | | 0.00
|
||||
|
||||
Nlocal: 128 ave 128 max 128 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 727 ave 727 max 727 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3425 ave 3425 max 3425 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 6850 ave 6850 max 6850 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 6850
|
||||
Ave neighs/atom = 53.5156
|
||||
Neighbor list builds = 1
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:11
|
||||
179
examples/snap/log.21Feb17.snap.hybrid.WSNAP.HePair.g++.4
Normal file
179
examples/snap/log.21Feb17.snap.hybrid.WSNAP.HePair.g++.4
Normal file
@ -0,0 +1,179 @@
|
||||
LAMMPS (13 Feb 2017)
|
||||
# Demonstrate SNAP Ta potential
|
||||
|
||||
# Initialize simulation
|
||||
|
||||
variable nsteps index 100
|
||||
variable nrep equal 4
|
||||
variable a equal 3.1803
|
||||
units metal
|
||||
|
||||
# generate the box and atom positions using a BCC lattice
|
||||
|
||||
variable nx equal ${nrep}
|
||||
variable nx equal 4
|
||||
variable ny equal ${nrep}
|
||||
variable ny equal 4
|
||||
variable nz equal ${nrep}
|
||||
variable nz equal 4
|
||||
|
||||
boundary p p p
|
||||
|
||||
lattice bcc $a
|
||||
lattice bcc 3.1803
|
||||
Lattice spacing in x,y,z = 3.1803 3.1803 3.1803
|
||||
region box block 0 ${nx} 0 ${ny} 0 ${nz}
|
||||
region box block 0 4 0 ${ny} 0 ${nz}
|
||||
region box block 0 4 0 4 0 ${nz}
|
||||
region box block 0 4 0 4 0 4
|
||||
create_box 2 box
|
||||
Created orthogonal box = (0 0 0) to (12.7212 12.7212 12.7212)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 128 atoms
|
||||
mass 1 183.84
|
||||
mass 2 4.0026
|
||||
|
||||
set group all type/fraction 2 0.05 3590153 # Change 5% of W to He
|
||||
5 settings made for type/fraction
|
||||
group tungsten type 1
|
||||
123 atoms in group tungsten
|
||||
group helium type 2
|
||||
5 atoms in group helium
|
||||
# choose potential
|
||||
|
||||
include W.SNAP_HePair.pot
|
||||
# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Wood, M. A. and Thompson, A. P. to appear in arxiv Feb2017, W-He and He-He from Juslin, N. and Wirth, B. D. Journal of Nuclear Materials, 423, (2013) p61-63
|
||||
#
|
||||
# Definition of SNAP+ZBL+Tabulated potential.
|
||||
variable zblcutinner equal 4
|
||||
variable zblcutouter equal 4.8
|
||||
variable zblz equal 74
|
||||
|
||||
# Specify hybrid with SNAP, ZBL, and long-range Coulomb
|
||||
|
||||
pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap table spline 10000 table spline 10000
|
||||
pair_style hybrid/overlay zbl 4 ${zblcutouter} snap table spline 10000 table spline 10000
|
||||
pair_style hybrid/overlay zbl 4 4.8 snap table spline 10000 table spline 10000
|
||||
pair_coeff 1 1 zbl ${zblz} ${zblz}
|
||||
pair_coeff 1 1 zbl 74 ${zblz}
|
||||
pair_coeff 1 1 zbl 74 74
|
||||
pair_coeff * * snap W_2940_2017_2.snapcoeff W W_2940_2017_2.snapparam W NULL
|
||||
Reading potential file W_2940_2017_2.snapcoeff with DATE: 2017-02-20
|
||||
SNAP Element = W, Radius 0.5, Weight 1
|
||||
Reading potential file W_2940_2017_2.snapparam with DATE: 2017-02-20
|
||||
SNAP keyword rcutfac 4.73442
|
||||
SNAP keyword twojmax 8
|
||||
SNAP keyword gamma 1
|
||||
SNAP keyword rfac0 0.99363
|
||||
SNAP keyword rmin0 0
|
||||
SNAP keyword diagonalstyle 3
|
||||
pair_coeff 2 2 table 1 He_He_JW2013.table HeHe
|
||||
Reading potential file He_He_JW2013.table with DATE: 2017-02-20
|
||||
WARNING: 1 of 4999 force values in table are inconsistent with -dE/dr.
|
||||
Should only be flagged at inflection points (../pair_table.cpp:476)
|
||||
pair_coeff 1 2 table 2 W_He_JW2013.table WHe
|
||||
Reading potential file W_He_JW2013.table with DATE: 2017-02-20
|
||||
WARNING: 3 of 325 force values in table are inconsistent with -dE/dr.
|
||||
Should only be flagged at inflection points (../pair_table.cpp:476)
|
||||
#Hybrid/overlay will take all pair styles and add their contributions equally, order of pair_coeff doesnt matter here
|
||||
#This is not the case for pair_style hybrid ... where only one pair_coeff is read for each type combination, order matters here.
|
||||
|
||||
|
||||
# Setup output
|
||||
|
||||
thermo 10
|
||||
thermo_modify norm yes
|
||||
|
||||
# Set up NVE run
|
||||
|
||||
timestep 0.5e-3
|
||||
neighbor 1.0 bin
|
||||
neigh_modify once no every 1 delay 0 check yes
|
||||
|
||||
# Run MD
|
||||
|
||||
velocity all create 300.0 4928459
|
||||
fix 1 all nve
|
||||
run ${nsteps}
|
||||
run 100
|
||||
Neighbor list info ...
|
||||
update every 1 steps, delay 0 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.8
|
||||
ghost atom cutoff = 5.8
|
||||
binsize = 2.9, bins = 5 5 5
|
||||
6 neighbor lists, perpetual/occasional/extra = 6 0 0
|
||||
(1) pair zbl, perpetual, half/full from (2)
|
||||
attributes: half, newton on
|
||||
pair build: halffull/newton/skip
|
||||
stencil: none
|
||||
bin: none
|
||||
(2) pair snap, perpetual, skip from (6)
|
||||
attributes: full, newton on
|
||||
pair build: skip
|
||||
stencil: none
|
||||
bin: none
|
||||
(3) pair table, perpetual, skip from (5)
|
||||
attributes: half, newton on
|
||||
pair build: skip
|
||||
stencil: none
|
||||
bin: none
|
||||
(4) pair table, perpetual, skip from (5)
|
||||
attributes: half, newton on
|
||||
pair build: skip
|
||||
stencil: none
|
||||
bin: none
|
||||
(5) neighbor class addition, perpetual, half/full from (6)
|
||||
attributes: half, newton on
|
||||
pair build: halffull/newton
|
||||
stencil: none
|
||||
bin: none
|
||||
(6) neighbor class addition, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Memory usage per processor = 7.65426 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 300 -10.438105 0 -10.39963 -5445.2808
|
||||
10 292.13979 -10.437097 0 -10.39963 -5516.3963
|
||||
20 272.55728 -10.434585 0 -10.399629 -5460.4268
|
||||
30 245.06559 -10.431059 0 -10.399629 -5016.6351
|
||||
40 212.79459 -10.42692 0 -10.399629 -3924.2175
|
||||
50 178.03903 -10.422462 0 -10.399629 -2354.5485
|
||||
60 141.62155 -10.417791 0 -10.399628 -595.41345
|
||||
70 107.24843 -10.413383 0 -10.399628 1138.4107
|
||||
80 79.985938 -10.409886 0 -10.399628 2392.1106
|
||||
90 62.568933 -10.407652 0 -10.399628 3141.7027
|
||||
100 56.697933 -10.406899 0 -10.399628 3583.9538
|
||||
Loop time of 2.8757 on 4 procs for 100 steps with 128 atoms
|
||||
|
||||
Performance: 1.502 ns/day, 15.976 hours/ns, 34.774 timesteps/s
|
||||
99.9% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 2.7363 | 2.8122 | 2.8636 | 2.9 | 97.79
|
||||
Neigh | 0 | 0 | 0 | 0.0 | 0.00
|
||||
Comm | 0.011014 | 0.062439 | 0.13842 | 19.3 | 2.17
|
||||
Output | 0.00023842 | 0.00025076 | 0.0002861 | 0.0 | 0.01
|
||||
Modify | 9.2506e-05 | 9.9301e-05 | 0.00010395 | 0.0 | 0.00
|
||||
Other | | 0.0006654 | | | 0.02
|
||||
|
||||
Nlocal: 32 ave 32 max 32 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 431 ave 431 max 431 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 856.25 ave 885 max 818 min
|
||||
Histogram: 1 0 0 0 1 0 0 0 1 1
|
||||
FullNghs: 1712.5 ave 1738 max 1658 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 2 1
|
||||
|
||||
Total # of neighbors = 6850
|
||||
Ave neighs/atom = 53.5156
|
||||
Neighbor list builds = 0
|
||||
Dangerous builds = 0
|
||||
|
||||
Total wall time: 0:00:02
|
||||
Reference in New Issue
Block a user