[Swift-commit] r5897 - SwiftApps/CMTS/dimers/input_files
davidk at ci.uchicago.edu
davidk at ci.uchicago.edu
Fri Aug 10 11:24:38 CDT 2012
Author: davidk
Date: 2012-08-10 11:24:38 -0500 (Fri, 10 Aug 2012)
New Revision: 5897
Added:
SwiftApps/CMTS/dimers/input_files/dimer_1232.lammps_config
SwiftApps/CMTS/dimers/input_files/empty.lammps_config
SwiftApps/CMTS/dimers/input_files/end_20.restart.swift
SwiftApps/CMTS/dimers/input_files/end_25.restart.swift
SwiftApps/CMTS/dimers/input_files/end_30.restart.swift
SwiftApps/CMTS/dimers/input_files/end_35.restart.swift
SwiftApps/CMTS/dimers/input_files/end_40.restart.swift
SwiftApps/CMTS/dimers/input_files/end_45.restart.swift
SwiftApps/CMTS/dimers/input_files/end_50.restart.swift
SwiftApps/CMTS/dimers/input_files/end_55.restart.swift
SwiftApps/CMTS/dimers/input_files/end_60.restart.swift
SwiftApps/CMTS/dimers/input_files/end_65.restart.swift
SwiftApps/CMTS/dimers/input_files/end_70.restart.swift
Log:
Input config files and example lampps outputs
Added: SwiftApps/CMTS/dimers/input_files/dimer_1232.lammps_config
===================================================================
--- SwiftApps/CMTS/dimers/input_files/dimer_1232.lammps_config (rev 0)
+++ SwiftApps/CMTS/dimers/input_files/dimer_1232.lammps_config 2012-08-10 16:24:38 UTC (rev 5897)
@@ -0,0 +1,161 @@
+Single dimer, as 1232 format
+
+86 atoms
+5 bonds
+2 impropers
+
+43 atom types
+3 bond types
+2 improper types
+
+ -756.560 +785.152 xlo xhi
+ -792.835 +795.239 ylo yhi
+ -715.562 +702.503 zlo zhi
+
+Masses
+
+ 1 1.000 # 1_1
+ 2 1.000 # 1_2
+ 3 1.000 # 1_3
+ 4 1.000 # 1_4
+ 5 1.000 # 2_1
+ 6 1.000 # 2_2
+ 7 1.000 # 3_1
+ 8 1.000 # 3_2
+ 9 1.000 # 3_3
+ 10 1.000 # 4_1
+ 11 1.000 # 4_2
+ 12 1.000 # 4_3
+ 13 1.000 # 4_4
+ 14 1.000 # 4_5
+ 15 1.000 # 4_6
+ 16 1.000 # 5_1
+ 17 1.000 # 6_1
+ 18 1.000 # 6_2
+ 19 1.000 # 6_3
+ 20 1.000 # 7_1
+ 21 1.000 # 7_2
+ 22 1.000 # 7_3
+ 23 1.000 # 7_4
+ 24 1.000 # 7_5
+ 25 1.000 # 7_6
+ 26 1.000 # AN1
+ 27 1.000 # AN2
+ 28 1.000 # AC1
+ 29 1.000 # AC2
+ 30 1.000 # 8_1
+ 31 1.000 # 8_2
+ 32 1.000 # 8_3
+ 33 1.000 # 8_4
+ 34 1.000 # 9_1
+ 35 1.000 # 9_2
+ 36 1.000 # 9_3
+ 37 1.000 # 9_4
+ 38 1.000 # 10_1
+ 39 1.000 # 10_2
+ 40 1.000 # 10_3
+ 41 1.000 # 11_1
+ 42 1.000 # 11_2
+ 43 1.000 # 12
+
+Atoms
+
+ 1 1 1 +226.922 -126.238 +12.619
+ 2 1 2 +224.009 -124.025 +9.839
+ 3 1 3 +221.082 -122.564 +6.574
+ 4 1 4 +218.557 -121.306 +2.898
+ 5 1 5 +214.572 -115.267 +11.126
+ 6 1 6 +219.039 -117.163 +14.819
+ 7 1 7 +231.591 -113.864 +15.743
+ 8 1 8 +230.273 -115.423 +11.608
+ 9 1 9 +229.516 -116.359 +7.193
+ 10 1 10 +224.393 -109.574 -1.334
+ 11 1 11 +225.128 -106.326 +1.727
+ 12 1 12 +226.938 -102.700 +6.299
+ 13 1 13 +227.650 -99.606 +9.640
+ 14 1 14 +229.470 -96.512 +14.475
+ 15 1 15 +230.559 -93.572 +17.766
+ 16 1 16 +235.225 -102.180 +16.805
+ 17 1 17 +239.745 -111.924 +20.986
+ 18 1 18 +237.403 -110.785 +24.664
+ 19 1 19 +234.974 -110.629 +28.372
+ 20 1 20 +228.012 -107.919 +21.779
+ 21 1 21 +225.202 -107.090 +18.297
+ 22 1 22 +221.939 -105.556 +13.325
+ 23 1 23 +219.184 -105.702 +9.666
+ 24 1 24 +215.241 -105.432 +5.008
+ 25 1 25 +212.592 -106.240 +1.329
+ 26 1 26 +199.194 -107.488 +4.286
+ 27 1 27 +206.737 -112.435 +8.607
+ 28 2 28 +199.194 -107.488 +4.286
+ 29 2 29 +206.737 -112.435 +8.607
+ 30 2 30 +190.775 -115.480 +3.527
+ 31 2 31 +194.919 -113.877 +4.223
+ 32 2 32 +199.878 -111.026 +4.469
+ 33 2 33 +203.866 -109.208 +5.251
+ 34 2 34 +200.291 -99.839 +12.535
+ 35 2 35 +196.603 -100.915 +10.492
+ 36 2 36 +193.408 -101.313 +7.671
+ 37 2 37 +190.553 -102.513 +4.748
+ 38 2 38 +183.062 -108.578 +0.748
+ 39 2 39 +181.304 -108.080 +5.233
+ 40 2 40 +179.848 -107.264 +9.507
+ 41 2 41 +188.331 -111.694 +14.227
+ 42 2 42 +185.947 -114.438 +11.847
+ 43 2 43 +197.466 -100.342 +7.203
+ 44 3 1 +183.923 -60.433 +24.939
+ 45 3 2 +183.348 -63.836 +21.906
+ 46 3 3 +182.231 -66.678 +18.437
+ 47 3 4 +180.530 -69.380 +15.078
+ 48 3 5 +190.586 -73.326 +16.909
+ 49 3 6 +191.247 -69.684 +21.753
+ 50 3 7 +186.548 -70.335 +33.869
+ 51 3 8 +183.367 -70.315 +30.532
+ 52 3 9 +179.785 -70.866 +27.737
+ 53 3 10 +176.176 -80.640 +21.701
+ 54 3 11 +179.022 -82.664 +24.575
+ 55 3 12 +182.709 -84.414 +29.122
+ 56 3 13 +185.778 -86.215 +32.051
+ 57 3 14 +189.591 -87.384 +36.563
+ 58 3 15 +192.407 -88.991 +39.748
+ 59 3 16 +187.786 -80.373 +40.836
+ 60 3 17 +187.436 -69.202 +43.651
+ 61 3 18 +191.923 -69.597 +43.535
+ 62 3 19 +196.304 -69.074 +43.069
+ 63 3 20 +194.513 -74.768 +35.091
+ 64 3 21 +193.040 -77.058 +31.447
+ 65 3 22 +190.638 -80.529 +26.986
+ 66 3 23 +188.812 -81.945 +23.028
+ 67 3 24 +186.781 -84.254 +17.749
+ 68 3 25 +184.768 -85.036 +13.682
+ 69 3 26 +193.567 -85.316 +3.085
+ 70 3 27 +192.731 -78.087 +9.945
+ 71 2 28 +193.567 -85.316 +3.085
+ 72 2 29 +192.731 -78.087 +9.945
+ 73 2 30 +195.567 -79.488 -6.783
+ 74 2 31 +194.442 -80.071 -2.467
+ 75 2 32 +192.760 -81.818 +2.718
+ 76 2 33 +191.823 -82.605 +6.998
+ 77 2 34 +201.468 -89.889 +9.750
+ 78 2 35 +201.311 -90.117 +5.407
+ 79 2 36 +200.371 -91.127 +1.356
+ 80 2 37 +199.037 -91.355 -2.682
+ 81 2 38 +198.155 -88.130 -12.567
+ 82 2 39 +202.937 -87.584 -12.027
+ 83 2 40 +207.449 -87.346 -11.226
+ 84 2 41 +206.590 -80.322 -3.238
+ 85 2 42 +205.216 -78.857 -7.091
+ 86 2 43 +198.179 -91.474 +4.920
+
+Bonds
+
+ 1 1 43 86
+ 2 2 26 28
+ 3 3 27 29
+ 4 2 69 71
+ 5 3 70 72
+
+Impropers
+
+ 1 1 25 27 26 30
+ 2 2 68 70 69 73
Added: SwiftApps/CMTS/dimers/input_files/empty.lammps_config
===================================================================
--- SwiftApps/CMTS/dimers/input_files/empty.lammps_config (rev 0)
+++ SwiftApps/CMTS/dimers/input_files/empty.lammps_config 2012-08-10 16:24:38 UTC (rev 5897)
@@ -0,0 +1,66 @@
+Empty system!
+
+0 atoms
+0 bonds
+0 impropers
+
+44 atom types
+3 bond types
+2 improper types
+
+ -800 +800 xlo xhi
+ -800 +800 ylo yhi
+ -800 +800 zlo zhi
+
+Masses
+
+ 1 1.000 # 1_1
+ 2 1.000 # 1_2
+ 3 1.000 # 1_3
+ 4 1.000 # 1_4
+ 5 1.000 # 2_1
+ 6 1.000 # 2_2
+ 7 1.000 # 3_1
+ 8 1.000 # 3_2
+ 9 1.000 # 3_3
+ 10 1.000 # 4_1
+ 11 1.000 # 4_2
+ 12 1.000 # 4_3
+ 13 1.000 # 4_4
+ 14 1.000 # 4_5
+ 15 1.000 # 4_6
+ 16 1.000 # 5_1
+ 17 1.000 # 6_1
+ 18 1.000 # 6_2
+ 19 1.000 # 6_3
+ 20 1.000 # 7_1
+ 21 1.000 # 7_2
+ 22 1.000 # 7_3
+ 23 1.000 # 7_4
+ 24 1.000 # 7_5
+ 25 1.000 # 7_6
+ 26 1.000 # AN1
+ 27 1.000 # AN2
+ 28 1.000 # AC1
+ 29 1.000 # AC2
+ 30 1.000 # 8_1
+ 31 1.000 # 8_2
+ 32 1.000 # 8_3
+ 33 1.000 # 8_4
+ 34 1.000 # 9_1
+ 35 1.000 # 9_2
+ 36 1.000 # 9_3
+ 37 1.000 # 9_4
+ 38 1.000 # 10_1
+ 39 1.000 # 10_2
+ 40 1.000 # 10_3
+ 41 1.000 # 11_1
+ 42 1.000 # 11_2
+ 43 1.000 # 12
+ 44 1.000 # ?
+
+Atoms
+
+Bonds
+
+Impropers
Added: SwiftApps/CMTS/dimers/input_files/end_20.restart.swift
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Added: SwiftApps/CMTS/dimers/input_files/end_25.restart.swift
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Added: SwiftApps/CMTS/dimers/input_files/end_30.restart.swift
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Added: SwiftApps/CMTS/dimers/input_files/end_35.restart.swift
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Added: SwiftApps/CMTS/dimers/input_files/end_40.restart.swift
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Added: SwiftApps/CMTS/dimers/input_files/end_45.restart.swift
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Added: SwiftApps/CMTS/dimers/input_files/end_50.restart.swift
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Added: SwiftApps/CMTS/dimers/input_files/end_55.restart.swift
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Added: SwiftApps/CMTS/dimers/input_files/end_60.restart.swift
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Added: SwiftApps/CMTS/dimers/input_files/end_65.restart.swift
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Added: SwiftApps/CMTS/dimers/input_files/end_70.restart.swift
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Property changes on: SwiftApps/CMTS/dimers/input_files/end_70.restart.swift
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Added: svn:mime-type
+ application/octet-stream
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