corrected force

Author: simongravelle

level1/breaking-a-carbon-nanotube/unbreakable-bonds/edge_force.dat

@@ -1,152 +1,152 @@
 # Time-averaged data for fix at2
-# TimeStep f_mysf1[1] f_mysf2[1]
-100 -5.91434 5.39518
-200 3.20912 -32.74
-300 22.9316 30.0158
-400 -19.3663 -2.30978
-500 -12.9371 22.7585
-600 12.1567 -6.88954
-700 -28.2221 4.63754
-800 7.03157 4.26907
-900 20.5082 -11.8269
-1000 -2.29241 -4.50433
-1100 -0.439827 1.1668
-1200 -18.7629 -5.48124
-1300 19.1304 25.0324
-1400 -25.221 2.13628
-1500 -4.1785 23.9898
-1600 -2.8111 -30.4211
-1700 9.89048 -21.9095
-1800 -4.08634 2.9283
-1900 17.3075 19.7819
-2000 -11.3823 -7.34474
-2100 1.40959 2.78615
-2200 -29.1392 28.2275
-2300 -1.82222 -8.0062
-2400 17.7268 0.343305
-2500 14.9681 4.99282
-2600 -13.9724 -16.9303
-2700 16.1523 8.83726
-2800 -9.95378 -9.86245
-2900 -21.9849 16.7248
-3000 8.57508 47.608
-3100 -17.0008 -41.0412
-3200 4.65273 -14.4357
-3300 -5.03751 11.3902
-3400 5.34324 -0.897554
-3500 19.882 -14.3119
-3600 -16.9809 14.9183
-3700 -21.9667 -3.63674
-3800 0.892693 22.3842
-3900 10.8776 1.05734
-4000 -13.5072 7.71363
-4100 10.9821 -6.65203
-4200 25.8966 -16.1278
-4300 -35.0755 -15.6219
-4400 22.8992 43.8084
-4500 -21.973 3.95503
-4600 7.48992 -22.1838
-4700 -11.375 31.525
-4800 -14.5546 -15.6713
-4900 22.203 -9.93837
-5000 26.1043 0.35876
-5100 -36.646 -4.6794
-5200 2.20647 -12.9668
-5300 -8.71951 36.5644
-5400 -2.41801 -5.35237
-5500 -15.6618 10.8304
-5600 17.7707 5.26039
-5700 -2.57261 -36.6891
-5800 2.2134 20.3767
-5900 19.6448 -2.63054
-6000 -20.0205 21.4689
-6100 24.4947 -16.3616
-6200 -66.0263 36.2234
-6300 6.77746 -4.77782
-6400 36.7944 -8.23671
-6500 -14.5669 -11.485
-6600 16.5147 4.88637
-6700 -29.0367 -5.76826
-6800 10.3785 -7.64944
-6900 -25.8852 46.9019
-7000 3.74285 -13.4806
-7100 -13.1991 3.65984
-7200 8.40036 -4.30973
-7300 6.47564 -12.1488
-7400 28.4798 18.9247
-7500 -16.016 -13.1517
-7600 -32.7101 14.2411
-7700 12.9995 15.6336
-7800 -18.5742 6.0776
-7900 5.27884 7.31798
-8000 12.0599 -6.09973
-8100 -3.25213 -38.4624
-8200 -4.53597 27.8113
-8300 -0.97395 9.39585
-8400 -22.8427 15.9568
-8500 -11.4281 -0.0400833
-8600 -18.8173 -3.24273
-8700 35.1386 0.247248
-8800 24.8453 -26.1106
-8900 -26.5262 30.9164
-9000 -11.8987 -11.0504
-9100 -14.1 30.1701
-9200 2.28045 12.5006
-9300 1.07648 9.36505
-9400 0.945382 -30.4075
-9500 4.8091 3.99838
-9600 -2.25623 -11.1481
-9700 -23.248 28.2004
-9800 0.887606 8.74532
-9900 -36.3933 7.95541
-10000 21.0993 5.04831
-10100 12.5398 -28.7016
-10200 1.12884 12.1827
-10300 -7.24015 -6.77783
-10400 -18.5087 18.4993
-10500 0.958713 36.8046
-10600 -2.55653 -1.86515
-10700 3.64647 -18.2889
-10800 -11.1335 -0.211118
-10900 15.4285 -9.21488
-11000 -3.24224 20.2127
-11100 -28.1043 3.25503
-11200 -21.2935 23.6633
-11300 2.54731 -15.2026
-11400 6.45193 11.5364
-11500 21.5032 -14.842
-11600 -27.0918 -14.6405
-11700 4.49751 41.5415
-11800 -24.6272 8.74628
-11900 11.322 10.9508
-12000 -16.9557 5.35201
-12100 17.188 -27.8207
-12200 7.88892 17.6146
-12300 -17.0383 -17.1022
-12400 -17.6168 41.8783
-12500 -19.6721 -10.2584
-12600 -7.73181 7.46003
-12700 26.7005 -4.47145
-12800 -13.73 -17.9509
-12900 6.27437 26.4216
-13000 -22.7157 13.3868
-13100 -1.09668 23.4501
-13200 -16.0571 5.64568
-13300 2.53367 -23.2888
-13400 32.188 6.98436
-13500 -34.9255 -5.95373
-13600 9.53652 25.5055
-13700 -38.1285 4.85266
-13800 -16.5744 5.97724
-13900 11.9232 4.12321
-14000 17.3582 -24.0106
-14100 -9.99544 17.2592
-14200 4.14717 -9.13524
-14300 -21.3106 51.2331
-14400 -14.8561 3.91252
-14500 -10.1184 6.84796
-14600 37.7078 -20.5189
-14700 -21.9922 17.146
-14800 14.9612 -11.3224
-14900 -48.3651 6.33318
-15000 -3.46181 38.345
+# TimeStep f_mysf1[3] f_mysf2[3]
+100 -62.6792 65.454
+200 -73.5118 40.5037
+300 -14.1747 59.9959
+400 -78.4066 74.7844
+500 -50.0585 51.4659
+600 -50.2181 51.4017
+700 -120.635 67.544
+800 2.97359 31.2505
+900 -63.8666 66.3678
+1000 -96.0929 113.694
+1100 -17.3415 8.24996
+1200 -59.2533 67.3688
+1300 -109.131 62.1382
+1400 -19.7637 50.3381
+1500 -59.7219 62.6377
+1600 -61.8386 88.8562
+1700 -41.0659 39.3125
+1800 -89.1119 56.3082
+1900 -76.3477 66.1262
+2000 -32.6984 17.3058
+2100 -76.2127 89.6176
+2200 -40.5599 98.4373
+2300 -55.3118 24.8991
+2400 -45.7573 51.4537
+2500 -118.968 78.6958
+2600 -16.8916 30.4206
+2700 -57.8458 69.9492
+2800 -60.42 91.6411
+2900 -72.8818 18.6725
+3000 -46.9187 65.2311
+3100 -78.2307 60.4753
+3200 -19.1448 54.0772
+3300 -61.9773 85.9973
+3400 -90.0586 74.2945
+3500 -31.282 0.696685
+3600 -86.4469 63.0823
+3700 -86.0602 71.7048
+3800 -33.7338 57.4728
+3900 -16.1822 75.8111
+4000 -70.9935 80.4781
+4100 -62.8121 49.5136
+4200 -79.64 37.7579
+4300 -99.2618 58.7555
+4400 -17.9898 47.3104
+4500 -42.9481 79.1386
+4600 -88.0025 99.8983
+4700 -14.6805 13.7497
+4800 -86.1321 50.8173
+4900 -86.5656 91.8068
+5000 -29.8809 31.4373
+5100 -86.3827 106.859
+5200 -116.761 106.255
+5300 -75.864 73.0647
+5400 -204.795 154.417
+5500 -136.547 190.859
+5600 -158.915 142.238
+5700 -214.013 270.347
+5800 -248.598 224.291
+5900 -256.71 195.986
+6000 -283.88 292.883
+6100 -324.346 339.898
+6200 -272.842 284.243
+6300 -347.192 382.344
+6400 -392.964 385.845
+6500 -380.934 348.252
+6600 -434.933 424.235
+6700 -459.753 449.9
+6800 -414.838 442.242
+6900 -491.048 490.766
+7000 -523.243 538.627
+7100 -517.357 467.955
+7200 -542.073 571.992
+7300 -605.055 600.177
+7400 -558.413 570.381
+7500 -609.77 625.149
+7600 -683.231 669.413
+7700 -643.247 615.352
+7800 -686.174 688.537
+7900 -735.414 745.339
+8000 -683.568 713.613
+8100 -746.356 762.265
+8200 -819.634 780.949
+8300 -783.657 761.57
+8400 -819.999 811.947
+8500 -846 890.295
+8600 -828.111 842.881
+8700 -872.781 890.527
+8800 -980.485 916.437
+8900 -883.632 890.495
+9000 -973.883 939.475
+9100 -976.085 1035.1
+9200 -975.734 980.224
+9300 -985.244 1008.18
+9400 -1099.45 1057.05
+9500 -1080.49 1052.13
+9600 -1056.15 1043.79
+9700 -1121.27 1174.96
+9800 -1099.64 1139.04
+9900 -1147.13 1117.82
+10000 -1216.45 1212.96
+10100 -1203.07 1136.11
+10200 -1197.09 1224.01
+10300 -1276.3 1291.91
+10400 -1215.85 1263.84
+10500 -1282.51 1250.65
+10600 -1340.77 1357.29
+10700 -1348.07 1264.48
+10800 -1305.89 1369.93
+10900 -1415.51 1391.7
+11000 -1371.93 1422.35
+11100 -1394.31 1370.26
+11200 -1476.15 1482.15
+11300 -1485.77 1436.74
+11400 -1440.94 1482.45
+11500 -1546.53 1540.98
+11600 -1502.97 1530.57
+11700 -1535.11 1522.48
+11800 -1625.03 1598.18
+11900 -1614.57 1583.75
+12000 -1562.81 1604.43
+12100 -1662.97 1692.41
+12200 -1685.69 1667.35
+12300 -1634.17 1651.5
+12400 -1787.11 1718.23
+12500 -1719.15 1735.87
+12600 -1713.29 1714.14
+12700 -1798.17 1845.7
+12800 -1787.56 1784.95
+12900 -1803.26 1810.82
+13000 -1896.87 1837.63
+13100 -1855 1869.19
+13200 -1872.42 1856.66
+13300 -1904.72 1963.41
+13400 -1941.47 1931.77
+13500 -1931.62 1927.5
+13600 -2007.3 1978.02
+13700 -2022.72 2017.54
+13800 -1976.68 1988.99
+13900 -2059.77 2084.07
+14000 -2078.88 2069.23
+14100 -2065.2 2055.97
+14200 -2150.58 2140.45
+14300 -2127.26 2129.04
+14400 -2111.4 2130.75
+14500 -2207.5 2224.65
+14600 -2220.01 2198.57
+14700 -2208.5 2185.75
+14800 -2252.61 2254.21
+14900 -2284.09 2292.34
+15000 -2268.76 2285.43

level1/breaking-a-carbon-nanotube/unbreakable-bonds/input.lammps

@@ -76,7 +76,7 @@ velocity carbon_bot set 0 0 0
 
 variable L equal xcm(carbon_top,z)-xcm(carbon_bot,z)
 fix at1 all ave/time 10 10 100 v_L file cnt_length.dat
-fix at2 all ave/time 10 10 100 f_mysf1[1] f_mysf2[1] file edge_force.dat
+fix at2 all ave/time 10 10 100 f_mysf1[3] f_mysf2[3] file edge_force.dat
 dump mydmp all atom 1000 dump.lammpstrj
 
 fix at3 all ave/time 10 10 100 c_Tmid file temperature_middle_group.dat