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Change int* to tagint*

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exapde
2024-05-21 21:51:26 -04:00
parent 8314254245
commit ac561095b1
14 changed files with 177 additions and 15 deletions
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21
examples/PACKAGES/pod/Ta/Ta_compute.pod
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@ -3,7 +3,7 @@
# initialize simulation # initialize simulation
variable nsteps index 0 variable nsteps index 0
variable nrep equal 1 variable nrep equal 2
variable a equal 2.0 variable a equal 2.0
units metal units metal
@ -30,12 +30,23 @@ variable rcutfac equal 6.0
pair_style zero ${rcutfac} pair_style zero ${rcutfac}
pair_coeff * * pair_coeff * *
# calculate global POD descriptors and their derivatives # set up per-atom computes
compute gdd all pod/gdd Ta_param.pod "" "" C C
compute ld all pod/atom Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod Ta Ta
compute dd all podd/atom Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod Ta Ta
# set up compute snap generating global array
compute gdd all pod/gdd Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod Ta Ta
fix gdd all ave/time 1 1 1 c_gdd[*] file pod.gdd.dat mode vector fix gdd all ave/time 1 1 1 c_gdd[*] file pod.gdd.dat mode vector
# calculate per-atom POD descriptors and their derivatives compute ldd all pod/ldd Ta_param.pod Ta_projection_matrix.pod Ta_centroids.pod Ta Ta
compute ldd all pod/ldd Ta_param.pod "" "" C C
fix ldd all ave/time 1 1 1 c_ldd[*] file pod.ldd.dat mode vector fix ldd all ave/time 1 1 1 c_ldd[*] file pod.ldd.dat mode vector
dump mydump_ld all custom 1000 dump_ld id c_ld[*]
dump mydump_dd all custom 1000 dump_dd id c_dd[*]
variable sample_ld1 equal C_ld[1][10] # Arbitrary local descriptor
fix ldprint all print 1 "${sample_ld1}" file sample_ld.txt
run ${nsteps}

25
examples/PACKAGES/pod/Ta/dump_dd Normal file
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25
examples/PACKAGES/pod/Ta/dump_ld Normal file
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@ -0,0 +1,25 @@
ITEM: TIMESTEP
0
ITEM: NUMBER OF ATOMS
16
ITEM: BOX BOUNDS pp pp pp
0.0000000000000000e+00 4.0000000000000000e+00
0.0000000000000000e+00 4.0000000000000000e+00
0.0000000000000000e+00 4.0000000000000000e+00
ITEM: ATOMS id c_ld[1] c_ld[2] c_ld[3] c_ld[4] c_ld[5] c_ld[6] c_ld[7] c_ld[8] c_ld[9] c_ld[10] c_ld[11] c_ld[12] c_ld[13] c_ld[14] c_ld[15] c_ld[16] c_ld[17] c_ld[18] c_ld[19] c_ld[20] c_ld[21] c_ld[22] c_ld[23] c_ld[24] c_ld[25] c_ld[26] c_ld[27] c_ld[28] c_ld[29] c_ld[30] c_ld[31] c_ld[32] c_ld[33] c_ld[34] c_ld[35] c_ld[36] c_ld[37] c_ld[38] c_ld[39] c_ld[40] c_ld[41] c_ld[42] c_ld[43] c_ld[44] c_ld[45] c_ld[46] c_ld[47] c_ld[48] c_ld[49] c_ld[50] c_ld[51] c_ld[52] c_ld[53] c_ld[54] c_ld[55] c_ld[56] c_ld[57] c_ld[58] c_ld[59] c_ld[60] c_ld[61] c_ld[62] c_ld[63] c_ld[64] c_ld[65] c_ld[66] c_ld[67] c_ld[68] c_ld[69] c_ld[70] c_ld[71] c_ld[72] c_ld[73] c_ld[74] c_ld[75] c_ld[76] c_ld[77] c_ld[78] c_ld[79] c_ld[80] c_ld[81] c_ld[82] c_ld[83] c_ld[84] c_ld[85] c_ld[86] c_ld[87] c_ld[88] c_ld[89] c_ld[90] c_ld[91] c_ld[92] c_ld[93] c_ld[94] c_ld[95] c_ld[96] c_ld[97] c_ld[98] c_ld[99] c_ld[100] c_ld[101] c_ld[102] c_ld[103] c_ld[104] c_ld[105] c_ld[106] c_ld[107] c_ld[108] c_ld[109] c_ld[110] c_ld[111] c_ld[112] c_ld[113] c_ld[114] c_ld[115] c_ld[116] c_ld[117] c_ld[118] c_ld[119] c_ld[120] c_ld[121] c_ld[122]
1 4.49503 10.9496 -9.51513 9.76683 -18.2757 5.06405 39.8529 0.114405 13.3216 0.134392 8.07812 236.479 0.110188 78.9295 0.193969 47.5315 178.577 1.65132 59.8012 1.7958 36.4171 188.149 1.6524 63.4702 2.14313 38.4147 658.786 0.886907 220.671 1.19001 132.84 353.335 1.01431 118.109 0.341942 1.19152 0.342292 39.5941 5107.23 2.37973 1704.64 0.821219 4.18914 0.816552 569.718 -3351.46 -30.9914 -1122.33 -10.8333 -33.7029 -10.4267 -377.565 3624.52 31.8319 1222.7 10.4135 41.2855 10.8783 417.427 3132.67 18588.6 4.37096 10.6474 -9.25251 9.49726 -17.7713 4.92428 38.7529 0.111247 12.9539 0.130682 7.85516 229.952 0.107147 76.751 0.188615 46.2196 173.648 1.60574 58.1507 1.74623 35.412 182.956 1.60679 61.7184 2.08398 37.3544 640.603 0.862428 214.58 1.15717 129.173 343.583 0.986318 114.85 0.332504 1.15863 0.332844 38.5013 4966.27 2.31405 1657.59 0.798553 4.07352 0.794015 553.993 -3258.96 -30.136 -1091.35 -10.5343 -32.7726 -10.1389 -367.144 3524.48 30.9534 1188.95 10.1261 40.146 10.578 405.906 3046.2 18075.5
2 4.51943 10.6538 -10.1605 9.64074 -17.0469 5.67958 40.284 0.214448 13.5432 0.307119 8.22367 223.86 0.212115 74.7829 0.253561 45.019 203.609 2.03963 67.9955 1.77758 41.5817 183.31 4.66792 61.8587 3.45837 38.3103 573.136 1.90355 191.523 1.31909 115.239 359.072 1.91149 120.718 0.664993 2.73751 0.691926 40.9172 4703.78 4.457 1571.35 1.49225 5.32787 1.47773 526.051 -4080.16 -40.8725 -1362.58 -13.7097 -35.6214 -13.4691 -455.876 3485.48 88.7564 1176.19 31.7132 65.7578 31.4138 401.989 3200.6 17785.8 4.39409 10.3583 -9.87872 9.37336 -16.5741 5.52206 39.1668 0.208501 13.1676 0.298601 7.99559 217.651 0.206232 72.7088 0.246529 43.7704 197.962 1.98306 66.1097 1.72828 40.4285 178.226 4.53846 60.1431 3.36245 37.2478 557.241 1.85075 186.212 1.2825 112.043 349.114 1.85848 117.37 0.64655 2.66159 0.672736 39.7824 4573.32 4.33339 1527.77 1.45087 5.18011 1.43674 511.461 -3967 -39.7389 -1324.79 -13.3294 -34.6335 -13.0956 -443.232 3388.81 86.2948 1143.57 30.8337 63.9341 30.5426 390.84 3111.83 17292.6
3 4.60187 10.9376 -8.98069 9.74094 -18.2912 4.81709 41.7766 0.192115 13.9403 0.150262 8.44855 235.997 0.0754332 78.7109 0.128212 47.3399 159.105 2.76723 53.161 1.72279 32.911 187.183 1.97007 62.594 2.19639 37.7061 660.009 1.92675 220.436 1.25478 132.585 379.255 1.74406 126.553 0.563025 1.36411 0.58104 42.2741 5092.03 1.6276 1698.32 0.52917 2.76639 0.549626 566.758 -2818.75 -49.0251 -941.818 -16.8877 -30.5214 -16.591 -315.413 3596.92 37.857 1202.81 13.1353 42.2061 12.8434 403.516 3442.94 19449.2 4.4763 10.6391 -8.73564 9.47514 -17.7921 4.68565 40.6366 0.186873 13.56 0.146162 8.21802 229.557 0.0733749 76.5632 0.124713 46.0481 154.763 2.69172 51.7104 1.67578 32.013 182.075 1.91631 60.8861 2.13646 36.6772 641.999 1.87417 214.422 1.22054 128.968 368.906 1.69647 123.1 0.547662 1.32688 0.565185 41.1205 4953.08 1.58319 1651.98 0.51473 2.6909 0.534628 551.293 -2741.84 -47.6874 -916.119 -16.4269 -29.6886 -16.1382 -306.806 3498.77 36.824 1169.99 12.7769 41.0544 12.493 392.505 3349 18918.5
4 4.23332 10.8904 -11.0027 9.19336 -17.428 5.98028 35.3478 0.0192613 11.7994 0.110296 7.12078 233.929 0.0296453 78.0637 0.292684 46.9542 238.781 0.555149 79.86 0.768454 48.2347 166.705 1.23131 56.1338 1.1659 34.3831 599.096 0.500109 200.879 1.01622 121.618 295.15 0.16083 98.5239 0.0523567 0.920957 0.0508645 32.9346 5024.88 0.636793 1676.84 0.20866 6.28697 0.217915 560.206 -5182.02 -12.0478 -1733.12 -4.25423 -16.677 -3.9841 -581.52 3022.89 22.3276 1017.88 8.07185 21.1415 7.48522 346.095 2464.47 16309.7 4.11657 10.59 -10.6993 8.93982 -16.9474 5.81535 34.3729 0.0187301 11.474 0.107254 6.9244 227.477 0.0288277 75.9108 0.284612 45.6593 232.195 0.539838 77.6576 0.747261 46.9045 162.107 1.19735 54.5857 1.13375 33.4348 582.573 0.486317 195.339 0.988197 118.264 287.01 0.156395 95.8067 0.0509127 0.895558 0.0494617 32.0263 4886.3 0.619231 1630.59 0.202905 6.11358 0.211905 544.756 -5039.1 -11.7156 -1685.32 -4.1369 -16.217 -3.87423 -565.482 2939.52 21.7118 989.812 7.84923 20.5585 7.27879 336.55 2396.5 15859.9
5 4.31258 10.934 -10.5487 9.15107 -17.9446 5.88523 36.6862 0.0158009 12.2486 0.075257 7.39145 235.822 0.0211404 78.6831 0.188062 47.2972 219.497 1.02406 73.5984 1.21474 44.583 165.185 2.48683 55.2132 1.77457 33.2971 635.178 2.12192 212.201 2.03986 127.941 312.081 0.134415 104.196 0.0452344 0.640195 0.0454229 34.845 5086.16 0.455953 1697.02 0.15729 4.05609 0.161461 566.761 -4567.27 -21.3086 -1531.43 -7.13475 -25.2762 -7.05036 -516.319 2981.75 44.8896 996.65 15.6495 32.0326 15.2019 334.014 2654.81 17065.3 4.1942 10.6338 -10.2592 8.89987 -17.452 5.72368 35.6791 0.0153672 11.9124 0.0731912 7.18855 229.349 0.0205601 76.5232 0.1829 45.9989 213.472 0.995953 71.5781 1.18139 43.3592 160.651 2.41856 53.6976 1.72585 32.3831 617.742 2.06367 206.376 1.98387 124.429 303.515 0.130725 101.336 0.0439927 0.622621 0.044176 33.8885 4946.55 0.443437 1650.44 0.152973 3.94475 0.157029 551.203 -4441.89 -20.7237 -1489.39 -6.9389 -24.5823 -6.85683 -502.146 2899.9 43.6574 969.292 15.2199 31.1533 14.7846 324.845 2581.93 16596.9
6 4.50673 10.9356 -9.47393 9.54877 -18.1586 5.10538 40.0632 0.136767 13.4178 0.133502 8.13535 235.887 0.0958326 78.7369 0.17742 47.4151 177.044 1.95914 59.3807 1.50419 36.3874 179.853 1.55397 60.0841 2.18171 36.3246 650.409 0.307592 217.275 0.907229 130.862 356.147 1.21581 119.279 0.409523 1.18679 0.413083 40.1376 5088.22 2.06717 1698.4 0.702671 3.82705 0.692145 567.678 -3308.53 -36.6114 -1109.68 -11.6111 -28.1096 -12.1846 -374.403 3387.56 29.2693 1131.7 9.71345 41.0929 9.75169 378.914 3166.01 18641.1 4.3829 10.6351 -9.21362 9.2864 -17.6597 4.9651 38.9624 0.133009 13.0491 0.129834 7.91182 229.405 0.0931994 76.5735 0.172545 46.1123 172.18 1.90531 57.7492 1.46286 35.3876 174.911 1.51127 58.4332 2.12176 35.3265 632.538 0.299141 211.305 0.882302 127.267 346.361 1.1824 116.002 0.39827 1.15418 0.401733 39.0348 4948.42 2.01037 1651.74 0.683364 3.7219 0.673127 552.08 -3217.62 -35.6055 -1079.19 -11.292 -27.3372 -11.8498 -364.115 3294.48 28.4651 1100.6 9.44656 39.9638 9.48374 368.503 3079.02 18128.9
7 4.45432 10.9846 -9.68605 9.05207 -18.5817 5.63187 39.1442 0.0934148 13.0864 0.148189 7.92204 238.052 0.0706752 79.4665 0.296013 47.7977 185.097 1.1399 62.0234 0.87225 38.104 161.659 0.831017 54.0089 0.99937 32.5378 681.202 3.99333 227.232 2.884 136.688 343.996 0.820922 115.002 0.278226 1.30227 0.276356 38.556 5158.95 1.53164 1722.16 0.514437 6.41505 0.50335 575.741 -3537.13 -21.783 -1185.24 -7.41091 -16.6684 -7.21183 -399.197 2887.05 14.841 964.536 4.8496 17.8476 5.00775 322.977 3023.01 18384.2 4.3336 10.6869 -9.42356 8.80676 -18.0781 5.47925 38.0834 0.0908833 12.7317 0.144173 7.70735 231.601 0.0687599 77.3129 0.287991 46.5024 180.081 1.109 60.3425 0.848612 37.0714 157.278 0.808496 52.5452 0.972287 31.656 662.741 3.88511 221.074 2.80584 132.984 334.674 0.798675 111.885 0.270686 1.26698 0.268866 37.5111 5019.14 1.49013 1675.49 0.500496 6.2412 0.489709 560.138 -3441.27 -21.1926 -1153.12 -7.21007 -16.2166 -7.01639 -388.379 2808.81 14.4388 938.396 4.71817 17.3639 4.87204 314.224 2941.09 17886
8 4.34624 10.911 -10.2933 9.55694 -18.4598 5.79779 37.2527 0.0546847 12.5084 0.0864543 7.57785 234.778 0.143439 78.4261 0.182927 47.227 208.95 0.898015 70.3346 1.21582 42.7395 180.123 2.39002 60.2395 1.98934 36.401 672.022 0.388688 224.63 1.22807 135.558 319.303 0.468717 107.213 0.155655 0.741021 0.162707 36.263 5051.87 3.08646 1687.54 1.08034 3.93615 1.06058 564.923 -4241.6 -18.2293 -1427.76 -6.49291 -24.6807 -6.14031 -485.05 3394.83 45.0455 1135.35 15.0371 37.4937 15.1781 380.982 2736.83 17248.3 4.22502 10.6066 -10.0062 9.29038 -17.9449 5.63608 36.2137 0.0531595 12.1595 0.0840429 7.36649 228.23 0.139438 76.2387 0.177824 45.9097 203.122 0.872968 68.3728 1.18191 41.5474 175.099 2.32336 58.5593 1.93385 35.3858 653.278 0.377846 218.365 1.19382 131.777 310.397 0.455644 104.222 0.151313 0.720353 0.158169 35.2515 4910.96 3.00038 1640.48 1.05021 3.82636 1.031 549.166 -4123.3 -17.7209 -1387.94 -6.31181 -23.9923 -5.96904 -471.521 3300.14 43.7891 1103.69 14.6177 36.4479 14.7548 370.356 2660.49 16767.2
9 4.40538 10.5898 -10.8079 9.96778 -17.2881 6.11061 38.2712 0.162506 12.8629 0.214595 7.86846 221.147 0.260034 73.9095 0.234692 44.4909 230.348 1.74814 76.9616 2.08091 46.5457 195.931 6.25936 66.9007 4.69967 41.2642 589.39 0.449804 197.909 0.84872 119.649 332.477 1.41175 111.745 0.50332 1.86426 0.524311 37.8644 4618.21 5.43028 1543.45 1.79042 4.90108 1.78573 517.153 -4909.42 -37.2582 -1640.29 -12.3309 -44.3505 -11.9858 -549.296 3851.3 123.037 1315.03 47.3641 92.3786 45.1867 459.935 2888.35 16690.1 4.28201 10.2932 -10.5052 9.68864 -16.804 5.93948 37.1994 0.157955 12.5027 0.208585 7.6481 214.954 0.252751 71.8396 0.22812 43.245 223.897 1.69919 74.8064 2.02264 45.2422 190.444 6.08407 65.0272 4.56806 40.1086 572.884 0.437208 192.367 0.824952 116.298 323.166 1.37222 108.615 0.489224 1.81206 0.509628 36.8041 4488.88 5.27821 1500.23 1.74028 4.76382 1.73572 502.67 -4771.93 -36.2148 -1594.35 -11.9856 -43.1085 -11.6501 -533.913 3743.44 119.591 1278.2 46.0376 89.7916 43.9212 447.055 2807.46 16222.7
10 4.50594 10.8915 -9.55195 9.65284 -17.7806 5.04756 40.0455 0.0507701 13.4174 0.20445 8.12717 233.967 0.0234821 78.1422 0.367235 47.0078 179.956 0.479218 60.5411 0.973057 37.463 183.778 2.29185 61.5429 1.86998 37.4124 623.555 0.944803 208.61 1.82189 125.797 355.895 0.451208 119.244 0.1559 1.817 0.147449 40.1525 5026.01 0.504434 1678.63 0.171232 7.88882 0.171573 561.717 -3390.32 -9.02832 -1140.58 -3.15841 -18.3321 -3.08051 -387.206 3498.89 43.6338 1171.7 14.7433 35.602 14.6093 394.149 3162.93 18479.5 4.38132 10.5902 -9.28777 9.38586 -17.2888 4.90796 38.9379 0.0493659 13.0463 0.198795 7.90239 227.496 0.0228326 75.9809 0.357078 45.7076 174.979 0.465963 58.8666 0.946144 36.4268 178.695 2.22846 59.8408 1.81826 36.3776 606.309 0.918671 202.84 1.7715 122.317 346.052 0.438728 115.946 0.151588 1.76674 0.143371 39.0419 4887 0.490483 1632.2 0.166496 7.67063 0.166828 546.181 -3296.55 -8.77862 -1109.03 -3.07105 -17.8251 -2.99531 -376.497 3402.12 42.427 1139.29 14.3355 34.6173 14.2053 383.248 3075.45 17968.4
11 4.48993 10.6274 -10.4336 9.72103 -16.8017 5.88229 39.7606 0.201311 13.3626 0.299864 8.1616 222.754 0.129822 74.4558 0.244233 44.8101 214.706 1.35096 71.8596 1.5182 43.9076 186.379 6.17036 63.2283 4.76521 38.8782 556.775 3.72796 186.489 2.70096 112.357 352.101 1.78271 118.333 0.623308 2.65545 0.653349 40.0878 4669.03 2.72112 1560.62 0.87729 5.11923 0.892669 523.099 -4418.27 -27.8003 -1478.75 -9.0183 -31.242 -9.25826 -496.97 3573.41 118.303 1212.26 43.6248 91.3624 42.7357 418.48 3118.03 17468.4 4.36557 10.333 -10.1446 9.45178 -16.3363 5.71936 38.6594 0.195735 12.9925 0.291558 7.93554 216.585 0.126226 72.3935 0.237468 43.569 208.759 1.31354 69.8692 1.47615 42.6915 181.217 5.99945 61.477 4.63322 37.8014 541.353 3.6247 181.324 2.62615 109.245 342.348 1.73333 115.055 0.606044 2.5819 0.635253 38.9775 4539.71 2.64575 1517.4 0.852991 4.97744 0.867944 508.61 -4295.9 -27.0303 -1437.79 -8.76852 -30.3766 -9.00183 -483.205 3474.44 115.026 1178.69 42.4165 88.8319 41.5521 406.889 3031.67 16984.6
12 4.36435 10.5657 -11.097 9.70071 -16.9706 6.33232 37.5651 0.181445 12.6505 0.232098 7.68793 220.163 0.20302 73.4941 0.222712 44.1619 242.862 1.85276 81.4947 1.64056 49.4398 185.589 5.81627 62.5969 3.98205 38.793 567.989 0.712967 189.89 0.901367 114.295 323.333 1.56174 108.886 0.585446 1.99773 0.585194 37.0504 4587.65 4.23042 1531.43 1.35376 4.64075 1.39319 511.965 -5315.11 -40.5482 -1783.54 -13.0846 -35.904 -12.7984 -602.52 3550.59 111.274 1197.57 42.3179 76.1825 40.3847 408.882 2783.01 16310.8 4.24291 10.2717 -10.7883 9.43077 -16.4984 6.15611 36.5198 0.176396 12.2985 0.225639 7.47401 214.037 0.197371 71.4491 0.216514 42.933 236.104 1.80121 79.227 1.5949 48.0641 180.425 5.65442 60.855 3.87125 37.7135 552.185 0.693128 184.606 0.876285 111.114 314.335 1.51828 105.856 0.569155 1.94214 0.568911 36.0194 4459.99 4.1127 1488.82 1.31609 4.51161 1.35442 497.719 -5167.21 -39.4199 -1733.91 -12.7205 -34.905 -12.4422 -585.754 3451.79 108.177 1164.25 41.1403 74.0627 39.261 397.504 2705.57 15856.9
13 4.18953 10.8855 -11.2192 9.15184 -17.8149 6.25476 34.6207 0.00843489 11.5528 0.0909255 6.96027 233.722 0.0304736 77.9326 0.265742 46.8415 248.274 0.623702 82.8497 0.916373 49.8288 165.205 2.3438 55.2091 2.34557 33.4253 625.997 0.910981 209.24 2.01355 126.169 286.093 0.0697028 95.4678 0.0232267 0.751374 0.0254634 31.8916 5018.25 0.654299 1673.29 0.217953 5.70575 0.218572 558.126 -5494.13 -13.8021 -1833.41 -4.57662 -20.2787 -4.49197 -612.483 2982.21 42.3092 996.61 14.3101 42.3411 13.9083 333.873 2364.16 15960.3 4.0741 10.5856 -10.9101 8.89971 -17.3241 6.08243 33.6669 0.00820251 11.2345 0.0884204 6.76851 227.283 0.029634 75.7855 0.25842 45.551 241.434 0.606519 80.5671 0.891127 48.456 160.653 2.27923 53.6881 2.28095 32.5044 608.751 0.885883 203.475 1.95807 122.693 278.211 0.0677825 92.8376 0.0225868 0.730674 0.0247619 31.013 4880 0.636273 1627.19 0.211949 5.54855 0.21255 542.75 -5342.76 -13.4219 -1782.9 -4.45053 -19.72 -4.36821 -595.609 2900.04 41.1436 969.152 13.9159 41.1746 13.5252 324.675 2299.03 15520.6
14 4.57356 10.7526 -9.62434 9.69339 -17.3237 5.25309 41.2578 0.118266 13.8678 0.190184 8.4135 228.044 0.180516 76.0652 0.214891 45.7199 182.7 1.22842 61.7222 1.30971 38.4243 185.331 3.22513 62.4404 2.35149 38.4129 591.943 0.0798249 197.474 0.901321 118.635 372.183 1.06687 125.101 0.353407 1.71563 0.369352 42.4078 4836.46 3.82845 1613.22 1.30313 4.5575 1.30106 538.448 -3468.21 -23.3193 -1171.68 -7.87895 -24.8624 -7.88383 -400.804 3543.39 61.6623 1193.82 21.9927 44.9589 21.3929 406.677 3357.44 18557.6 4.44736 10.4559 -9.35877 9.42591 -16.8457 5.10814 40.1193 0.115003 13.4852 0.184936 8.18134 221.752 0.175535 73.9663 0.208962 44.4583 177.659 1.19453 60.019 1.27357 37.3641 180.217 3.13614 60.7175 2.28661 37.353 575.61 0.0776223 192.025 0.876451 115.362 361.913 1.03743 121.649 0.343655 1.66829 0.359161 41.2376 4703.01 3.72281 1568.71 1.26718 4.43174 1.26516 523.591 -3372.51 -22.6758 -1139.35 -7.66154 -24.1764 -7.66629 -389.744 3445.62 59.9608 1160.88 21.3859 43.7183 20.8026 395.455 3264.79 18045.5
15 4.45001 10.6647 -10.3214 10.4179 -16.5376 4.96853 39.0457 0.209616 13.0697 0.314628 7.92922 224.259 0.00122903 74.9852 0.212134 45.0974 210.051 1.60376 70.198 1.64888 42.7542 213.999 3.54524 72.3963 2.94257 44.8223 539.256 0.533153 182.151 1.35647 110.275 342.598 1.83923 114.678 0.630492 2.76064 0.643968 38.5493 4715.73 0.0258441 1576.8 0.0084369 4.46077 0.0100225 528.842 -4274.75 -32.6382 -1428.6 -11.3958 -33.5564 -10.9202 -478.701 4395.84 72.8243 1487.12 28.0366 60.4446 26.4561 510.631 3006.06 17265.3 4.32428 10.3634 -10.0297 10.1235 -16.0703 4.82814 37.9424 0.203693 12.7005 0.305738 7.70517 217.922 0.0011943 72.8664 0.20614 43.8232 204.115 1.55844 68.2145 1.60229 41.5462 207.952 3.44506 70.3507 2.85942 43.5558 524.018 0.518088 177.004 1.31814 107.159 332.918 1.78727 111.437 0.612677 2.68263 0.625772 37.46 4582.49 0.0251139 1532.24 0.0081985 4.33473 0.00973933 513.899 -4153.97 -31.7159 -1388.24 -11.0738 -32.6082 -10.6116 -465.175 4271.63 70.7665 1445.1 27.2444 58.7367 25.7086 496.203 2921.12 16777.4
16 4.27948 10.95 -10.7222 8.68245 -18.3091 6.44809 36.1316 0.0234372 12.0796 0.0652203 7.31654 236.554 0.0649123 78.9837 0.147443 47.5933 226.817 0.704649 75.7309 1.21605 45.8433 148.727 1.44989 49.9423 1.41678 30.2789 661.359 0.386736 220.952 0.914192 133.334 305.059 0.19788 101.988 0.0672921 0.550654 0.0702479 34.198 5110.31 1.40231 1706.3 0.470246 3.18524 0.483568 570.692 -4798.07 -14.9061 -1602.01 -5.03752 -25.7242 -4.89161 -535.779 2547.64 24.836 855.492 8.69962 24.2689 8.10366 289.245 2575.61 16862.5 4.16351 10.6532 -10.4317 8.44716 -17.8129 6.27335 35.1525 0.0228021 11.7522 0.0634529 7.11827 230.143 0.0631532 76.8433 0.143448 46.3036 220.671 0.685554 73.6787 1.18309 44.601 144.697 1.4106 48.5889 1.37839 29.4584 643.437 0.376256 214.965 0.889419 129.721 296.792 0.192517 99.224 0.0654686 0.535732 0.0683443 33.2713 4971.82 1.36431 1660.06 0.457503 3.09892 0.470464 555.227 -4668.05 -14.5021 -1558.59 -4.90101 -25.0271 -4.75906 -521.26 2478.6 24.163 832.309 8.46387 23.6112 7.88406 281.407 2505.81 16405.5

50
examples/PACKAGES/pod/Ta/pod.gdd.dat
View File

@ -1,3 +1,53 @@
# Time-averaged data for fix gdd # Time-averaged data for fix gdd
# TimeStep Number-of-rows # TimeStep Number-of-rows
# Row c_gdd[1] c_gdd[2] c_gdd[3] c_gdd[4] c_gdd[5] c_gdd[6] c_gdd[7] c_gdd[8] c_gdd[9] c_gdd[10] c_gdd[11] c_gdd[12] c_gdd[13] c_gdd[14] c_gdd[15] c_gdd[16] c_gdd[17] c_gdd[18] c_gdd[19] c_gdd[20] c_gdd[21] c_gdd[22] c_gdd[23] c_gdd[24] c_gdd[25] c_gdd[26] c_gdd[27] c_gdd[28] c_gdd[29] c_gdd[30] c_gdd[31] c_gdd[32] c_gdd[33] c_gdd[34] c_gdd[35] c_gdd[36] c_gdd[37] c_gdd[38] c_gdd[39] c_gdd[40] c_gdd[41] c_gdd[42] c_gdd[43] c_gdd[44] c_gdd[45] c_gdd[46] c_gdd[47] c_gdd[48] c_gdd[49] c_gdd[50] c_gdd[51] c_gdd[52] c_gdd[53] c_gdd[54] c_gdd[55] c_gdd[56] c_gdd[57] c_gdd[58] c_gdd[59] c_gdd[60] c_gdd[61] c_gdd[62] c_gdd[63] c_gdd[64] c_gdd[65] c_gdd[66] c_gdd[67] c_gdd[68] c_gdd[69] c_gdd[70] c_gdd[71] c_gdd[72] c_gdd[73] c_gdd[74] c_gdd[75] c_gdd[76] c_gdd[77] c_gdd[78] c_gdd[79] c_gdd[80] c_gdd[81] c_gdd[82] c_gdd[83] c_gdd[84] c_gdd[85] c_gdd[86] c_gdd[87] c_gdd[88] c_gdd[89] c_gdd[90] c_gdd[91] c_gdd[92] c_gdd[93] c_gdd[94] c_gdd[95] c_gdd[96] c_gdd[97] c_gdd[98] c_gdd[99] c_gdd[100] c_gdd[101] c_gdd[102] c_gdd[103] c_gdd[104] c_gdd[105] c_gdd[106] c_gdd[107] c_gdd[108] c_gdd[109] c_gdd[110] c_gdd[111] c_gdd[112] c_gdd[113] c_gdd[114] c_gdd[115] c_gdd[116] c_gdd[117] c_gdd[118] c_gdd[119] c_gdd[120] c_gdd[121] c_gdd[122] c_gdd[123] # Row c_gdd[1] c_gdd[2] c_gdd[3] c_gdd[4] c_gdd[5] c_gdd[6] c_gdd[7] c_gdd[8] c_gdd[9] c_gdd[10] c_gdd[11] c_gdd[12] c_gdd[13] c_gdd[14] c_gdd[15] c_gdd[16] c_gdd[17] c_gdd[18] c_gdd[19] c_gdd[20] c_gdd[21] c_gdd[22] c_gdd[23] c_gdd[24] c_gdd[25] c_gdd[26] c_gdd[27] c_gdd[28] c_gdd[29] c_gdd[30] c_gdd[31] c_gdd[32] c_gdd[33] c_gdd[34] c_gdd[35] c_gdd[36] c_gdd[37] c_gdd[38] c_gdd[39] c_gdd[40] c_gdd[41] c_gdd[42] c_gdd[43] c_gdd[44] c_gdd[45] c_gdd[46] c_gdd[47] c_gdd[48] c_gdd[49] c_gdd[50] c_gdd[51] c_gdd[52] c_gdd[53] c_gdd[54] c_gdd[55] c_gdd[56] c_gdd[57] c_gdd[58] c_gdd[59] c_gdd[60] c_gdd[61] c_gdd[62] c_gdd[63] c_gdd[64] c_gdd[65] c_gdd[66] c_gdd[67] c_gdd[68] c_gdd[69] c_gdd[70] c_gdd[71] c_gdd[72] c_gdd[73] c_gdd[74] c_gdd[75] c_gdd[76] c_gdd[77] c_gdd[78] c_gdd[79] c_gdd[80] c_gdd[81] c_gdd[82] c_gdd[83] c_gdd[84] c_gdd[85] c_gdd[86] c_gdd[87] c_gdd[88] c_gdd[89] c_gdd[90] c_gdd[91] c_gdd[92] c_gdd[93] c_gdd[94] c_gdd[95] c_gdd[96] c_gdd[97] c_gdd[98] c_gdd[99] c_gdd[100] c_gdd[101] c_gdd[102] c_gdd[103] c_gdd[104] c_gdd[105] c_gdd[106] c_gdd[107] c_gdd[108] c_gdd[109] c_gdd[110] c_gdd[111] c_gdd[112] c_gdd[113] c_gdd[114] c_gdd[115] c_gdd[116] c_gdd[117] c_gdd[118] c_gdd[119] c_gdd[120] c_gdd[121] c_gdd[122] c_gdd[123]
0 49
1 16 70.7277 173.124 -163.439 152.639 -283.013 90.2585 617.106 1.79668 206.729 2.75743 125.362 3695.41 1.65196 1233.77 3.62193 742.305 3306.37 21.626 1107.51 22.1754 675.165 2877.11 47.8854 967.859 40.2821 590.662 9886.1 19.7751 3307.56 23.2977 1993.84 5388.08 15.8516 1805.04 5.45334 24.1971 5.58303 607.723 78894.8 35.0395 26340 11.6985 77.2638 11.7357 8807.88 -67155.2 -430.17 -22492.8 -144.816 -445.508 -142.368 -7569.1 54324.3 912.697 18277.4 329.673 766.397 320.538 6207.78 47076.9 281067 68.7747 168.344 -158.925 148.422 -275.2 87.7664 600.065 1.74692 201.021 2.68107 121.901 3593.39 1.60624 1199.71 3.52188 721.812 3215.04 21.0285 1076.92 21.5622 656.515 2797.6 46.558 941.114 39.1665 574.338 9613.26 19.231 3216.28 22.6552 1938.81 5239.29 15.4127 1755.19 5.30229 23.527 5.42837 590.941 76716.9 34.0698 25612.9 11.3748 75.1298 11.411 8564.74 -65299.9 -418.28 -21871.4 -140.813 -433.187 -138.434 -7359.98 52822.6 887.39 17772.2 320.528 745.166 311.647 6036.16 45777 273307
2 0 -0.868675 0.599888 -2.90105 -7.20136 -5.12272 5.27625 -16.3404 -1.59346 -6.43223 -0.766075 -4.41914 26.1896 -1.13751 5.60943 -1.19171 1.00516 81.7413 -10.8687 22.9687 -5.50146 12.76 -276.161 22.9666 -99.6452 7.91947 -64.0875 361.737 -16.9919 114.925 -14.1191 61.5962 -229.445 -14.6731 -85.2317 -4.9257 -7.43373 -4.98612 -34.319 856.495 -24.1774 219.062 -8.53902 -24.9057 -8.72887 28.5786 -1439.01 174.012 -399.418 59.4653 87.3704 59.6 -82.3658 -7945.32 407.18 -2801.12 131.966 119.963 127.452 -1039.47 -2851.85 -5572.26 -0.843588 0.586556 -2.82063 -7.0012 -4.98837 5.13003 -15.8786 -1.54988 -6.25118 -0.745365 -4.29507 25.553 -1.10616 5.48333 -1.15901 0.994914 79.4244 -10.5712 22.3144 -5.35036 12.3964 -268.526 22.3266 -96.8919 7.69866 -62.3195 352.109 -16.5278 111.873 -13.7317 59.9688 -223.008 -14.2717 -82.8454 -4.79107 -7.23229 -4.84981 -33.361 835.065 -23.511 213.751 -8.30341 -24.2222 -8.48811 28.0344 -1396.96 169.264 -387.615 57.8383 84.9814 57.9713 -79.8311 -7726.07 395.814 -2723.84 128.268 116.602 123.886 -1010.8 -2772.14 -5410.84
3 0 -0.664129 1.83247 -0.325192 -9.0165 -10.5228 5.55303 -11.3596 -0.677332 -3.7628 -1.6063 -2.11452 79.9996 0.811548 26.8793 -0.66575 16.5484 23.2835 -13.8895 6.96322 -15.0333 3.78103 -340.439 -32.7659 -112.626 -20.26 -68.9943 748.727 -3.37269 245.719 -3.17252 148.373 -147.213 -6.10653 -48.9283 -2.00903 -14.4319 -2.24214 -16.1049 2596.04 17.7173 870.44 5.78559 -13.3798 5.82253 293.464 -998.841 278.532 -317.895 95.1586 297.41 88.0867 -93.3039 -9665.09 -651.785 -3212.81 -210.529 -417.203 -219.21 -1063 -1700.24 1121.99 -0.606046 1.87956 -0.405045 -8.6814 -10.3944 5.44804 -10.6982 -0.657664 -3.54244 -1.5607 -1.98554 79.8911 0.790163 26.8384 -0.645584 16.5138 24.3834 -13.4933 7.3551 -14.605 4.03241 -329.403 -31.8423 -108.967 -19.6813 -66.7557 733.847 -3.27669 240.872 -3.07779 145.443 -140.103 -5.92942 -46.5577 -1.95063 -14.0225 -2.1773 -15.3173 2569.53 17.2501 861.487 5.63337 -12.9721 5.66919 290.405 -1005.57 270.594 -320.619 92.4467 288.942 85.5725 -94.6044 -9367.1 -633.427 -3113.65 -204.592 -405.315 -213.034 -1030.11 -1626.62 1251.82
4 0 0.62461 -1.06131 1.26358 7.81385 5.80491 -5.5232 11.0579 0.754943 4.31978 0.514041 3.07059 -46.3021 -0.832423 -14.7072 0.216807 -7.4849 -53.1451 6.44185 -11.223 4.20056 -5.58781 302.456 1.46723 105.286 8.99502 68.2125 -406.882 14.4242 -127.106 9.87564 -72.229 147.69 6.71087 54.9478 2.48175 4.79226 2.38854 22.1169 -1500.78 -17.9293 -485.091 -6.04633 4.12078 -6.03139 -151.614 1673.42 -128.281 429.407 -37.2636 -73.5569 -40.2964 57.9052 8781.77 76.1352 3023.68 19.515 214.895 25.7603 1071.83 1754.97 1231.2 0.582567 -1.09156 1.2816 7.54292 5.74366 -5.39858 10.5321 0.733079 4.12654 0.4989 2.94091 -46.2965 -0.810299 -14.726 0.209842 -7.53392 -52.6828 6.25209 -11.2515 4.07394 -5.64015 293.016 1.40954 102.013 8.73038 66.1069 -399.171 14.0221 -124.776 9.59642 -70.9451 141.652 6.51661 52.7731 2.41004 4.65157 2.31944 21.2844 -1486.55 -17.4525 -480.781 -5.88568 3.98613 -5.87099 -150.464 1646.32 -124.505 423.983 -36.1578 -71.3189 -39.1079 58.4937 8517.88 73.6918 2932.99 18.8592 208.639 24.9299 1039.79 1689.09 1096.38
5 0 -1.01951 3.33876 3.18949 -5.38157 -14.026 -0.325905 -18.3736 -1.23197 -7.24667 -1.78442 -5.31593 141.047 -1.42041 45.2052 -0.816533 25.8762 -136.679 3.85383 -45.0719 0.120115 -27.0135 -198.761 -22.2184 -70.7025 -23.5727 -49.3163 962.462 1.5706 315.817 -5.45619 188.563 -248.691 -11.5255 -93.0662 -4.2914 -16.5204 -4.56197 -37.771 4462.36 -28.7585 1450.11 -9.46481 -15.7848 -9.51666 458.45 4384.54 -68.6409 1453.02 -28.5761 13.8798 -24.4667 478.386 -5508.84 -466.603 -1924.9 -172.249 -478.847 -170.845 -701.847 -2991.51 2954.27 -0.97852 3.27777 3.07064 -5.20674 -13.6888 -0.298925 -17.7542 -1.19746 -7.00899 -1.73447 -5.14641 137.814 -1.38066 44.1777 -0.793201 25.2945 -132.262 3.75295 -43.6126 0.120948 -26.1372 -192.808 -21.5929 -68.5945 -22.9127 -47.8583 937.598 1.53513 307.668 -5.29935 183.701 -240.845 -11.2029 -90.168 -4.1713 -16.0582 -4.43439 -36.6173 4353.17 -27.9533 1414.75 -9.19979 -15.3323 -9.25026 447.354 4250 -66.8585 1408.4 -27.8228 13.4107 -23.8275 463.672 -5348.55 -453.495 -1869.01 -167.415 -465.457 -166.05 -681.544 -2900.34 2922.9
6 0 1.55741 -3.57832 0.22272 10.8022 12.3737 -4.58554 27.9402 2.97192 10.3454 3.23154 6.72161 -151.715 2.73202 -49.3447 4.25862 -29.3075 1.34011 19.3984 1.39808 13.6047 -0.626035 411.509 19.5799 135.229 24.8461 86.1065 -842.591 9.67328 -274.578 13.4406 -164.261 377.021 27.1718 135.114 9.75003 29.4964 9.9149 51.3797 -4808.19 56.5879 -1577.85 18.5812 89.0219 18.5595 -509.166 -341.596 -366.274 -134.465 -126.69 -257.493 -122.891 -57.5829 11776.5 460.488 3899.67 165.732 540.994 162.276 1281.3 4523.94 400.514 1.48379 -3.55281 0.286068 10.438 12.1495 -4.49673 26.8981 2.88868 9.96894 3.14059 6.48092 -149.076 2.65542 -48.4999 4.13927 -28.8098 -0.0934058 18.8516 0.892724 13.2193 -0.893637 398.89 19.0127 131.074 24.1395 83.4696 -823.32 9.39329 -268.332 13.0588 -160.529 364.218 26.411 130.58 9.4772 28.6666 9.63735 49.6897 -4708.25 55.001 -1545.24 18.0601 86.5269 18.039 -498.77 -304.045 -355.934 -121.354 -123.114 -250.185 -119.422 -52.8435 11427.4 447.265 3783.94 160.978 525.663 157.618 1243.19 4377.86 268.448
7 0 -0.263223 2.07819 5.86453 6.03726 2.20226 -12.6246 -4.47964 -0.672036 -1.80218 -0.890983 -1.72133 86.6006 -0.750988 28.5314 0.209832 16.4581 -218.668 11.5492 -72.3104 10.331 -40.1839 231.656 -4.2726 66.4385 2.27926 35.9462 -153.432 -24.5677 -63.6832 -17.0742 -45.1142 -56.5667 -6.15004 -21.8385 -2.66139 -8.31184 -2.86447 -9.25863 2712.91 -14.5836 898.621 -4.00123 5.99246 -4.05689 296.233 6098.91 -205.733 2025.47 -69.5878 -187.939 -67.5179 669.003 6679.14 -49.1716 2025.91 -55.247 71.5363 -46.0699 534.476 -631.558 5272.73 -0.268332 1.99028 5.73273 5.84258 2.18965 -12.2916 -4.46223 -0.654087 -1.78807 -0.867047 -1.69538 83.5621 -0.73053 27.5276 0.203606 15.8736 -213.261 11.2215 -70.5235 10.0394 -39.2016 224.714 -4.163 64.4213 2.20896 34.8408 -150.812 -23.8926 -62.4642 -16.6051 -44.1921 -55.9171 -5.98546 -21.5415 -2.58971 -8.08806 -2.7872 -9.10621 2624.28 -14.1868 869.229 -3.89275 5.81789 -3.94688 286.524 5943.71 -199.872 1973.93 -67.6054 -182.619 -65.5937 651.989 6484.05 -47.9789 1966.4 -53.7767 69.4176 -44.854 518.513 -621.946 5079.36
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47 0 0.257587 -0.0524077 0.977368 -0.462516 -1.43512 1.19834 4.99604 0.823916 2.13336 -0.0405462 1.61319 -1.6428 0.974477 0.698962 0.179134 1.42402 -26.1187 7.16442 -8.18448 2.63598 -3.16706 -8.25264 -10.9565 -8.63874 3.42632 -7.2231 105.027 4.80134 25.9286 2.20855 13.2144 71.3025 7.42172 27.8802 2.48804 -0.078702 2.5307 12.021 -41.8676 20.9227 12.5875 7.5806 3.85603 7.33602 21.8389 394.742 -143.87 121.209 -42.9763 -55.0398 -43.5976 32.2539 32.5731 -198.804 -97.6039 -74.4848 64.9174 -63.1941 -108.953 895.879 2199.67 0.265049 -0.0147554 0.917397 -0.421344 -1.4565 1.18549 4.98539 0.801529 2.11712 -0.0390585 1.59453 -0.813304 0.947992 0.941179 0.174838 1.54216 -24.7389 6.97047 -7.73838 2.56492 -2.94491 -7.55167 -10.6482 -8.24184 3.33869 -6.92839 104.352 4.67879 25.9563 2.15589 13.2971 70.4474 7.21996 27.4836 2.42043 -0.0733591 2.46197 11.8148 -23.7318 20.3541 17.9031 7.37427 3.76356 7.13651 23.1259 370.548 -139.969 113.419 -41.8099 -53.5529 -42.4171 29.8746 39.3329 -193.222 -92.3443 -72.3951 63.2383 -61.4157 -105.08 880.9 2198.74
48 0 0.475391 -1.24088 1.2483 9.77749 10.7609 -8.55574 7.64359 0.148293 2.46758 0.991401 1.62368 -54.1561 -0.104315 -18.6026 1.19127 -11.2091 -58.7194 14.7958 -18.0748 13.7899 -9.57594 353.247 16.2591 118.28 4.42785 73.8353 -760.552 -6.848 -250.759 -1.09071 -152.414 93.202 1.32441 30.3027 0.24538 8.7248 0.460736 9.59077 -1749.31 -2.55354 -595.213 -0.862281 24.8914 -0.793025 -206.284 2001.76 -296.008 636.599 -107.508 -281.815 -98.9463 190.695 9625.59 347.955 3226.97 119.582 127.593 112.676 1088.1 1010.77 -513.687 0.422526 -1.30663 1.30955 9.42604 10.6306 -8.37612 7.0917 0.143794 2.28554 0.963045 1.50983 -54.8179 -0.102107 -18.8091 1.15662 -11.3333 -59.0826 14.3821 -18.239 13.4001 -9.71381 342.05 15.7894 114.53 4.28484 71.5027 -745.566 -6.66617 -245.845 -1.07216 -149.417 87.7017 1.28417 28.4878 0.237387 8.4753 0.446735 8.99815 -1747.54 -2.49745 -594.311 -0.843265 24.1667 -0.776039 -205.781 1987.81 -287.738 632.833 -104.506 -273.853 -96.1811 190.057 9334.03 337.959 3129.21 116.142 123.687 109.433 1055.13 957.697 -657.872
49 0 -0.106133 -0.46653 -1.8279 0.559921 2.2356 1.30906 -2.08681 -0.487149 -1.03853 -0.0599119 -0.472893 -20.6531 -1.62717 -8.40464 -1.36823 -5.25746 59.5761 -0.123292 20.6667 2.90984 12.5251 23.1381 10.8803 7.0888 3.77366 3.38156 -158.747 8.31945 -56.4196 7.93576 -35.8774 -29.9015 -4.07181 -12.9429 -1.40085 -0.369062 -1.35955 -6.33408 -678.506 -34.6884 -258.589 -11.6941 -29.2997 -11.4763 -108.044 -1386.86 4.56855 -481.681 1.35148 -59.8938 1.39933 -172.274 726.463 191.072 228.387 66.7842 66.1808 64.0363 64.6141 -376.277 -2791.81 -0.114828 -0.481842 -1.75514 0.520085 2.22066 1.26186 -2.13415 -0.473898 -1.04462 -0.0585875 -0.480722 -20.6989 -1.58231 -8.37791 -1.33102 -5.23559 57.5481 -0.123717 19.9679 2.82659 12.0995 22.0353 10.5808 6.73865 3.66774 3.19506 -156.063 8.08627 -55.4312 7.71253 -35.2301 -30.0249 -3.96128 -12.9 -1.36276 -0.36191 -1.32251 -6.26276 -673.23 -33.7321 -255.935 -11.3718 -28.5033 -11.1599 -106.556 -1342.03 4.50376 -466.197 1.33839 -58.1946 1.38207 -166.784 697.509 185.807 219.121 64.9476 64.3167 62.2751 61.8469 -374.477 -2764.72

52
examples/PACKAGES/pod/Ta/pod.ldd.dat
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File diff suppressed because one or more lines are too long

2
examples/PACKAGES/pod/Ta/sample_ld.txt Normal file
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@ -0,0 +1,2 @@
# Fix print output for fix ldprint
0.134391735306588

3
src/ML-POD/compute_pod_atom.cpp
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@ -216,8 +216,7 @@ double ComputePODAtom::memory_usage()
return bytes; return bytes;
} }
void ComputePODAtom::lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtypes,
void ComputePODAtom::lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtypes,
int *numneigh, double rcutsq, int gi) int *numneigh, double rcutsq, int gi)
{ {
nij = 0; nij = 0;

2
src/ML-POD/compute_pod_atom.h
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@ -32,7 +32,7 @@ class ComputePODAtom : public Compute {
void init_list(int, class NeighList *) override; void init_list(int, class NeighList *) override;
void compute_peratom() override; void compute_peratom() override;
double memory_usage() override; double memory_usage() override;
void lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtype, int *numneigh, void lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtype, int *numneigh,
double rcutsq, int i); double rcutsq, int i);
void map_element2type(int narg, char **arg, int nelements); void map_element2type(int narg, char **arg, int nelements);

2
src/ML-POD/compute_pod_global.cpp
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@ -217,7 +217,7 @@ double ComputePODGlobal::memory_usage()
} }
void ComputePODGlobal::lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtypes, void ComputePODGlobal::lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtypes,
int *numneigh, double rcutsq, int gi) int *numneigh, double rcutsq, int gi)
{ {
nij = 0; nij = 0;

2
src/ML-POD/compute_pod_global.h
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@ -32,7 +32,7 @@ class ComputePODGlobal : public Compute {
void init_list(int, class NeighList *) override; void init_list(int, class NeighList *) override;
void compute_array() override; void compute_array() override;
double memory_usage() override; double memory_usage() override;
void lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtype, int *numneigh, void lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtype, int *numneigh,
double rcutsq, int i); double rcutsq, int i);
void map_element2type(int narg, char **arg, int nelements); void map_element2type(int narg, char **arg, int nelements);

2
src/ML-POD/compute_pod_local.cpp
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@ -214,7 +214,7 @@ double ComputePODLocal::memory_usage()
} }
void ComputePODLocal::lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtypes, void ComputePODLocal::lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtypes,
int *numneigh, double rcutsq, int gi) int *numneigh, double rcutsq, int gi)
{ {
nij = 0; nij = 0;

2
src/ML-POD/compute_pod_local.h
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@ -32,7 +32,7 @@ class ComputePODLocal : public Compute {
void init_list(int, class NeighList *) override; void init_list(int, class NeighList *) override;
void compute_array() override; void compute_array() override;
double memory_usage() override; double memory_usage() override;
void lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtype, int *numneigh, void lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtype, int *numneigh,
double rcutsq, int i); double rcutsq, int i);
void map_element2type(int narg, char **arg, int nelements); void map_element2type(int narg, char **arg, int nelements);

2
src/ML-POD/compute_podd_atom.cpp
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@ -213,7 +213,7 @@ double ComputePODDAtom::memory_usage()
} }
void ComputePODDAtom::lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtypes, void ComputePODDAtom::lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtypes,
int *numneigh, double rcutsq, int gi) int *numneigh, double rcutsq, int gi)
{ {
nij = 0; nij = 0;

2
src/ML-POD/compute_podd_atom.h
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@ -32,7 +32,7 @@ class ComputePODDAtom : public Compute {
void init_list(int, class NeighList *) override; void init_list(int, class NeighList *) override;
void compute_peratom() override; void compute_peratom() override;
double memory_usage() override; double memory_usage() override;
void lammpsNeighborList(double **x, int **firstneigh, int *atomid, int *atomtype, int *numneigh, void lammpsNeighborList(double **x, int **firstneigh, tagint *atomid, int *atomtype, int *numneigh,
double rcutsq, int i); double rcutsq, int i);
void map_element2type(int narg, char **arg, int nelements); void map_element2type(int narg, char **arg, int nelements);