494 lines
47 KiB
Plaintext
494 lines
47 KiB
Plaintext
main_MD> Reading input file
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read_input> Process type: melting
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Read_input> Process caloric with a T-change of 100.00000000000000 [K] and a rate of 3.9999999999999997E+023 [K/ns]
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read_input> Input for metadynamics has been read
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read_input> Metadynamics has not been chosen.
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read_input> Reading initial positions fromtoMelt_97.xyz
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read_input> Finish reading initial positions
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read_input> Validating positions
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read_input> Initializing random number generator
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read_input> Checking program
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read_rgl> START READING FILE ../pot.pot
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read_rgl>> END READING FILE ../pot.pot
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READ_RGL>> atomic speciesAgAg imet1 4 imet2 4
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READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999
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read_rgl> PARAMETERS SELECTION
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FOR IMET1 :: Ag 4
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ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999
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p :: 10.850000000000000 q :: 3.1800000000000002
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ATOMIC RADIUS :: 1.4450000999999999
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choice_pot> values:
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frac = 0.12062503764379931 arete = 4.0870774781009569
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choice_pot> mass is== 108.00000000000000 for elem1=
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read_input> ntipo1 = 97 ntipo2 = 0
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read_input> Finish reading input
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main_MD> Allocating global variables
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main_MD> Number of outputs that will be created: 400
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main_MD> Size of nv and nvoiz: 97 9700
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main_MD> Size of nv and nvoiz: 97 9700
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main_MD> Number of time-steps (npas) = 50000
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main_MD> Number of CVs (num_cv) = 1
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main_MD> Max allowed number of atoms = 2900
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main_MD> Max number of atoms = 97
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main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
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main_MD> collvar_wanted = F
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main_MD> INPUT AND POTENTIAL FILE READING IS DONE
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main_MD> THERMALIZATION IS STARTING
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init> 6.8385123607468928E-002 -2.9979632486436838E-002 7.0254702385361106E-002 initial drift of cluster / NP1 for coalescence
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init> 0.29371545527085768 0.31667107452884624 0.29903061261641539 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8658042791461023E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 2.65059 -0.80384 0.54944
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force_rgl> df(natom) 2.38625 -0.78522 -0.68255
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preparo> THERMALIZATION PROCESS AT 301.80055376571534
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -248.87923342466814 2.9304825128904608 -251.80971593755859 3.7105955987917685E-004
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preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
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main_MD> Time-loop is starting for melting
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main_MD> Now the computation of EXECUTION TIME starts
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main_MD> Running from loop 1 to 8
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MELTING PROCESS: loop number 1 T-loop= 402.00000000000000
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main_MD> interactions number 1 at Temperature= 402.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.86883 -1.69622 -2.52689
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force_rgl> df(natom) 0.41754 1.05263 0.75833
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5.0000 -251.24813 -246.38332 4.86481 1.84980 -247.09842 328.66796
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10.0000 -250.09250 -246.07535 4.01714 1.90222 -245.99179 368.29776
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15.0000 -250.04531 -244.80659 5.23872 1.92365 -245.53923 378.12766
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20.0000 -250.51557 -245.67433 4.84124 1.94962 -244.99114 404.25698
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25.0000 -249.97838 -245.28815 4.69024 1.92974 -245.41070 395.63058
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30.0000 -251.06433 -246.08884 4.97549 1.91439 -245.73477 383.78731
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35.0000 -249.52551 -244.61302 4.91249 1.92469 -245.51742 389.82967
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40.0000 -249.61779 -244.78110 4.83669 1.96117 -244.74717 417.34770
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45.0000 -250.29628 -244.95430 5.34197 1.94578 -245.07208 406.53770
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50.0000 -248.65743 -243.86196 4.79547 1.98943 -244.15052 433.60444
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55.0000 -249.27533 -244.72764 4.54769 1.97666 -244.42018 428.53305
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60.0000 -250.54876 -245.13506 5.41370 1.95256 -244.92906 412.48143
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65.0000 -249.81621 -244.80886 5.00735 1.96949 -244.57146 421.03640
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70.0000 -249.64188 -245.05907 4.58281 1.94683 -245.04994 406.11982
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75.0000 -250.23774 -245.12187 5.11587 1.95716 -244.83195 414.87355
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80.0000 -250.65249 -245.61673 5.03576 1.92817 -245.44394 389.56147
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85.0000 -250.57067 -245.99896 4.57171 1.92061 -245.60351 385.75743
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90.0000 -250.58051 -245.66713 4.91339 1.90928 -245.84269 375.24675
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95.0000 -249.71577 -245.25673 4.45903 1.94102 -245.17256 401.40287
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100.0000 -250.88048 -246.18630 4.69419 1.92706 -245.46738 389.08962
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105.0000 -250.45247 -245.44959 5.00288 1.91967 -245.62326 387.41011
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110.0000 -250.01532 -245.33800 4.67732 1.92324 -245.54789 385.13178
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115.0000 -249.87842 -244.90652 4.97190 1.96551 -244.65556 418.09441
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120.0000 -249.75433 -244.59875 5.15558 1.94237 -245.14413 403.14803
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125.0000 -250.50637 -244.69074 5.81563 1.94584 -245.07080 405.06781
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130.0000 -250.19498 -244.88530 5.30968 1.94050 -245.18365 396.83846
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135.0000 -249.93970 -244.80245 5.13725 1.96343 -244.69958 414.71102
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140.0000 -249.80549 -244.85399 4.95150 1.96764 -244.61055 422.72376
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145.0000 -249.74630 -245.13789 4.60841 1.94936 -244.99657 406.94915
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150.0000 -250.58696 -244.96823 5.61873 1.93814 -245.23348 403.33067
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155.0000 -250.73614 -245.65738 5.07876 1.90968 -245.83424 377.69677
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160.0000 -250.38629 -245.56241 4.82388 1.90258 -245.98403 371.49884
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165.0000 -249.92106 -244.33953 5.58153 1.94234 -245.14480 401.53238
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170.0000 -249.79477 -244.30170 5.49308 1.97525 -244.45000 433.41989
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175.0000 -251.03309 -245.61935 5.41374 1.95577 -244.86115 414.01027
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180.0000 -250.34097 -245.62739 4.71358 1.92751 -245.45785 397.02538
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185.0000 -249.37167 -244.24573 5.12594 1.96767 -244.61007 422.01905
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190.0000 -249.66216 -244.89400 4.76816 1.97951 -244.36002 427.52053
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195.0000 -249.25198 -244.40952 4.84247 1.95945 -244.78356 413.15072
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200.0000 -250.27507 -245.13060 5.14448 1.97840 -244.38337 431.24493
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205.0000 -249.58155 -244.57409 5.00746 1.97214 -244.51567 423.31555
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210.0000 -250.24543 -245.38657 4.85885 1.93675 -245.26273 397.07647
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215.0000 -250.30602 -244.99022 5.31579 1.94985 -244.98616 404.90313
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220.0000 -249.88767 -243.70320 6.18446 1.95788 -244.81657 412.91799
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225.0000 -249.59504 -243.93864 5.65640 1.99273 -244.08086 440.47378
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230.0000 -249.99179 -244.75977 5.23201 1.95167 -244.94786 413.75352
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235.0000 -251.12692 -246.10808 5.01884 1.94596 -245.06840 403.70641
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240.0000 -249.33081 -244.97918 4.35163 1.93111 -245.38187 392.44487
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245.0000 -250.68122 -245.65714 5.02407 1.94940 -244.99565 408.08184
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250.0000 -250.78346 -246.01628 4.76718 1.94434 -245.10252 403.10625
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MELTING PROCESS: loop number 2 T-loop= 502.00000000000000
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main_MD> interactions number 2 at Temperature= 502.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.66825 1.12846 -0.80429
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force_rgl> df(natom) -3.38320 2.19969 -1.62139
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255.0000 -249.68349 -244.33620 5.34729 1.93721 -245.25308 399.20411
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260.0000 -249.53362 -242.87980 6.65383 2.02279 -243.44630 460.60097
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265.0000 -248.61016 -242.96876 5.64140 2.06361 -242.58455 490.63072
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270.0000 -247.42045 -241.71049 5.70996 2.09864 -241.84502 495.49334
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275.0000 -247.87591 -241.80595 6.06997 2.10301 -241.75276 491.52224
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280.0000 -249.07659 -242.71465 6.36194 2.08202 -242.19584 498.36851
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285.0000 -248.13597 -241.85154 6.28442 2.08830 -242.06337 508.88290
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290.0000 -248.33474 -243.07616 5.25858 2.06824 -242.48682 489.39009
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295.0000 -248.71542 -242.37262 6.34280 2.05263 -242.81633 476.06258
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300.0000 -247.86884 -241.58804 6.28080 2.07224 -242.40245 488.04964
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305.0000 -248.17385 -242.06576 6.10809 2.09198 -241.98556 503.35590
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310.0000 -246.63318 -239.71545 6.91773 2.14224 -240.92460 529.92923
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315.0000 -247.29068 -239.90502 7.38565 2.18156 -240.09457 556.68825
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320.0000 -248.35271 -241.71450 6.63821 2.14521 -240.86191 530.87722
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325.0000 -248.38486 -242.06010 6.32476 2.07917 -242.25612 488.31173
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330.0000 -248.61455 -242.39142 6.22313 2.08186 -242.19937 498.74590
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335.0000 -248.54446 -243.20858 5.33588 2.03931 -243.09755 475.49738
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340.0000 -248.23665 -243.47632 4.76032 2.01362 -243.63986 452.19892
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345.0000 -247.71688 -241.80404 5.91285 2.05306 -242.80726 485.27100
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350.0000 -248.18882 -242.06745 6.12138 2.07150 -242.41801 495.05138
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355.0000 -248.57133 -242.09484 6.47648 2.08269 -242.18166 502.80719
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360.0000 -247.31053 -241.20990 6.10063 2.11852 -241.42524 526.50757
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365.0000 -248.67309 -243.02838 5.64471 2.07640 -242.31447 503.80349
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370.0000 -249.04388 -242.73294 6.31095 2.04508 -242.97565 480.54432
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375.0000 -248.89574 -242.35106 6.54468 2.05647 -242.73532 493.02666
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380.0000 -248.75000 -242.61511 6.13488 2.06327 -242.59168 489.92551
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385.0000 -248.69442 -242.77723 5.91718 2.05968 -242.66763 487.20623
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390.0000 -248.37455 -242.47756 5.89699 2.05324 -242.80349 484.32221
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395.0000 -247.64556 -240.82744 6.81812 2.09449 -241.93259 518.09992
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400.0000 -248.22589 -241.45345 6.77244 2.13372 -241.10448 545.57359
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405.0000 -248.65489 -242.69552 5.95937 2.08323 -242.17027 508.69556
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410.0000 -247.60738 -241.19239 6.41499 2.07250 -242.39696 495.37818
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415.0000 -248.60055 -242.54002 6.06053 2.10991 -241.60706 525.29522
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420.0000 -249.02118 -241.98004 7.04114 2.06065 -242.64704 488.73971
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425.0000 -250.07395 -243.31584 6.75811 2.06373 -242.58200 491.96907
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430.0000 -249.05932 -243.72663 5.33269 2.01727 -243.56295 460.00051
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435.0000 -247.30941 -240.94186 6.36756 2.06498 -242.55562 488.49565
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440.0000 -248.73810 -242.77273 5.96538 2.09138 -241.99832 510.46472
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445.0000 -248.70721 -242.61788 6.08933 2.06902 -242.47030 489.70212
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450.0000 -249.14223 -242.47495 6.66728 2.07871 -242.26578 489.85685
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455.0000 -248.29867 -241.65734 6.64133 2.08258 -242.18411 495.26796
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460.0000 -247.61422 -241.52384 6.09038 2.11431 -241.51422 502.80643
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465.0000 -248.92991 -241.92568 7.00423 2.09085 -242.00940 490.84190
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470.0000 -247.23495 -239.98988 7.24507 2.13701 -241.03496 510.91396
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475.0000 -247.03129 -241.27374 5.75755 2.14644 -240.83599 502.01415
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480.0000 -247.19941 -241.46457 5.73483 2.14956 -240.77004 506.37263
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485.0000 -248.65917 -242.00461 6.65457 2.10466 -241.71796 485.84870
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490.0000 -247.49746 -242.06309 5.43437 2.10522 -241.70617 481.85405
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495.0000 -247.70412 -242.08993 5.61419 2.09760 -241.86695 476.24821
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500.0000 -247.36571 -241.55996 5.80575 2.07251 -242.39675 472.14755
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MELTING PROCESS: loop number 3 T-loop= 602.00000000000000
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main_MD> interactions number 3 at Temperature= 602.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.33151 -0.22145 1.17433
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force_rgl> df(natom) -1.43837 0.85000 -0.42820
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505.0000 -246.27811 -239.66106 6.61705 2.16649 -240.41265 533.00361
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510.0000 -246.27940 -238.31469 7.96471 2.21402 -239.40917 564.65518
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515.0000 -244.54724 -237.27271 7.27454 2.28772 -237.85334 599.14101
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520.0000 -243.73336 -236.87392 6.85943 2.32445 -237.07792 600.20438
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525.0000 -244.40625 -237.49767 6.90858 2.33285 -236.90046 593.78628
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530.0000 -245.64989 -237.90100 7.74890 2.28874 -237.83169 579.36778
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535.0000 -244.58657 -237.32837 7.25820 2.29910 -237.61305 591.91226
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540.0000 -243.90684 -236.85408 7.05276 2.28899 -237.82646 588.28056
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545.0000 -245.68662 -237.89615 7.79047 2.30615 -237.46419 605.62437
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550.0000 -245.38414 -237.98947 7.39467 2.28967 -237.81222 587.32497
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555.0000 -245.53258 -236.89933 8.63325 2.32329 -237.10241 633.02496
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560.0000 -245.21217 -236.76614 8.44604 2.33811 -236.78949 639.59282
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565.0000 -243.90830 -235.36944 8.53886 2.38213 -235.86023 645.53759
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570.0000 -243.38456 -235.12816 8.25640 2.39750 -235.53582 628.05900
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575.0000 -243.60331 -235.97392 7.62940 2.42180 -235.02281 664.43086
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580.0000 -244.41586 -237.36269 7.05318 2.34497 -236.64467 607.55985
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585.0000 -244.39031 -236.99379 7.39653 2.31058 -237.37063 579.99066
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590.0000 -243.10154 -235.20423 7.89731 2.38061 -235.89231 623.10575
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595.0000 -242.46857 -234.23260 8.23598 2.45014 -234.42449 644.05611
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600.0000 -244.60789 -237.85128 6.75661 2.40357 -235.40756 634.51637
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605.0000 -245.22097 -238.41031 6.81067 2.28640 -237.88116 556.58706
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610.0000 -242.46027 -235.05710 7.40316 2.30985 -237.38605 563.45974
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615.0000 -243.46020 -236.24859 7.21161 2.39155 -235.66142 633.50852
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620.0000 -244.08569 -236.32246 7.76323 2.33665 -236.82037 622.04556
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625.0000 -245.00306 -238.68810 6.31496 2.31455 -237.28683 586.93437
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630.0000 -243.80128 -235.93162 7.86965 2.29538 -237.69152 582.45952
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635.0000 -243.56165 -236.63061 6.93104 2.36416 -236.23957 593.40048
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640.0000 -243.49023 -236.53345 6.95678 2.36582 -236.20462 605.74278
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645.0000 -242.92901 -235.52348 7.40553 2.38176 -235.86795 601.24931
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650.0000 -243.68501 -235.35017 8.33484 2.40444 -235.38926 618.76110
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655.0000 -242.21102 -234.83075 7.38027 2.40837 -235.30627 641.77314
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660.0000 -243.57923 -235.41099 8.16823 2.41932 -235.07510 650.61096
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665.0000 -244.07703 -235.89620 8.18083 2.39774 -235.53072 627.11682
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670.0000 -245.71277 -237.68166 8.03111 2.34046 -236.73981 618.60300
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675.0000 -244.01387 -236.91282 7.10106 2.30266 -237.53791 588.54585
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680.0000 -244.49589 -237.64806 6.84783 2.33155 -236.92806 603.40228
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685.0000 -244.10325 -236.78867 7.31458 2.33469 -236.86177 585.99099
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690.0000 -245.09662 -235.75862 9.33800 2.35967 -236.33439 604.74484
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695.0000 -244.98017 -237.39706 7.58311 2.38361 -235.82894 606.16405
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700.0000 -243.57046 -236.41616 7.15430 2.31736 -237.22762 582.75168
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705.0000 -243.98993 -236.30771 7.68222 2.33499 -236.85534 597.08825
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710.0000 -243.57709 -235.59535 7.98174 2.37506 -236.00953 623.85839
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715.0000 -244.53219 -236.31533 8.21686 2.38452 -235.80971 628.11021
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720.0000 -243.87854 -236.67846 7.20008 2.34076 -236.73362 591.57468
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725.0000 -244.32680 -235.78502 8.54178 2.35537 -236.42520 614.56787
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730.0000 -244.02570 -235.49156 8.53414 2.39732 -235.53942 651.63790
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735.0000 -244.30340 -236.04443 8.25898 2.38242 -235.85406 626.77117
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740.0000 -244.49886 -236.56494 7.93392 2.38884 -235.71859 631.16709
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745.0000 -243.24354 -236.94707 6.29646 2.34172 -236.71331 604.74345
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750.0000 -245.95884 -237.97022 7.98863 2.26889 -238.25094 567.20940
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MELTING PROCESS: loop number 4 T-loop= 702.00000000000000
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main_MD> interactions number 4 at Temperature= 702.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.94855 -1.53995 1.49250
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force_rgl> df(natom) -3.37503 -2.43887 0.02349
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755.0000 -242.68938 -235.22896 7.46043 2.37072 -236.10107 624.02375
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760.0000 -243.49612 -235.63116 7.86496 2.43198 -234.80790 643.16473
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765.0000 -243.26435 -234.79335 8.47100 2.38973 -235.69969 616.39406
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770.0000 -241.17418 -232.29459 8.87958 2.47772 -233.84224 695.07899
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775.0000 -241.88165 -232.05481 9.82684 2.53979 -232.53183 700.87599
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780.0000 -243.14565 -234.77934 8.36631 2.48282 -233.73441 702.95161
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785.0000 -242.54955 -233.00494 9.54461 2.48194 -233.75298 689.51875
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790.0000 -241.59316 -233.26876 8.32440 2.51469 -233.06170 699.98981
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795.0000 -240.80712 -232.95863 7.84850 2.49308 -233.51790 674.79923
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800.0000 -241.86068 -232.56765 9.29303 2.57928 -231.69809 752.12642
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805.0000 -242.25432 -234.50031 7.75402 2.47116 -233.98072 688.16435
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810.0000 -242.51152 -233.56079 8.95073 2.48331 -233.72422 688.00555
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|
815.0000 -242.25623 -234.22093 8.03529 2.47262 -233.94983 665.02898
|
|
820.0000 -242.01118 -233.63703 8.37414 2.48758 -233.63393 699.62511
|
|
825.0000 -241.03217 -232.33543 8.69674 2.53477 -232.63784 720.58392
|
|
830.0000 -241.52785 -232.54896 8.97889 2.53765 -232.57702 717.48442
|
|
835.0000 -241.70071 -233.53103 8.16968 2.51035 -233.15326 697.46793
|
|
840.0000 -243.02931 -234.44116 8.58814 2.43854 -234.66931 657.13702
|
|
845.0000 -241.60679 -232.10876 9.49803 2.50746 -233.21425 693.80892
|
|
850.0000 -240.42671 -231.87847 8.54824 2.54708 -232.37791 704.82135
|
|
855.0000 -241.63702 -233.46557 8.17145 2.55594 -232.19077 725.93380
|
|
860.0000 -241.88751 -233.22872 8.65880 2.52008 -232.94799 697.21468
|
|
865.0000 -244.16196 -235.63127 8.53069 2.49232 -233.53389 700.38851
|
|
870.0000 -243.08012 -234.44610 8.63402 2.38163 -235.87083 622.28206
|
|
875.0000 -241.91036 -233.40109 8.50927 2.46839 -234.03915 685.76336
|
|
880.0000 -242.05858 -232.48570 9.57288 2.54884 -232.34081 748.30124
|
|
885.0000 -241.88128 -233.15011 8.73117 2.47984 -233.79740 698.11314
|
|
890.0000 -241.61274 -232.43212 9.18062 2.49000 -233.58290 695.12178
|
|
895.0000 -240.85998 -231.03644 9.82354 2.59580 -231.34935 779.22243
|
|
900.0000 -241.42043 -232.29071 9.12972 2.58324 -231.61454 757.67063
|
|
905.0000 -241.64880 -232.89712 8.75168 2.51638 -233.02591 714.20016
|
|
910.0000 -240.47868 -231.21988 9.25880 2.58387 -231.60114 744.38026
|
|
915.0000 -242.10472 -231.90370 10.20102 2.53424 -232.64891 731.41392
|
|
920.0000 -242.78082 -234.41463 8.36619 2.53095 -232.71842 744.79785
|
|
925.0000 -242.52031 -234.62952 7.89078 2.43702 -234.70142 659.03952
|
|
930.0000 -242.27830 -234.62028 7.65802 2.43670 -234.70826 653.76553
|
|
935.0000 -243.31779 -235.72797 7.58982 2.43060 -234.83698 656.84902
|
|
940.0000 -243.19597 -234.43718 8.75879 2.41672 -235.12992 651.46520
|
|
945.0000 -241.02121 -231.80166 9.21955 2.51501 -233.05486 718.43660
|
|
950.0000 -241.74313 -232.23135 9.51178 2.55876 -232.13127 726.31799
|
|
955.0000 -242.88856 -233.01818 9.87039 2.51889 -232.97311 710.05811
|
|
960.0000 -242.83792 -233.54470 9.29322 2.49517 -233.47367 698.51163
|
|
965.0000 -242.16706 -234.21989 7.94716 2.52166 -232.91457 705.25865
|
|
970.0000 -242.89342 -234.03277 8.86065 2.44214 -234.59328 648.97639
|
|
975.0000 -241.55697 -233.33860 8.21837 2.50873 -233.18756 717.25703
|
|
980.0000 -241.32544 -232.75436 8.57108 2.49719 -233.43110 693.48665
|
|
985.0000 -241.51331 -232.36766 9.14566 2.52104 -232.92770 697.35376
|
|
990.0000 -241.72260 -232.07036 9.65224 2.55159 -232.28272 728.17916
|
|
995.0000 -241.63202 -232.83189 8.80013 2.55428 -232.22595 736.20951
|
|
1000.0000 -241.68596 -233.20129 8.48467 2.51692 -233.01464 709.96934
|
|
MELTING PROCESS: loop number 5 T-loop= 802.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 802.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.67297 2.39329 0.49410
|
|
force_rgl> df(natom) -0.37525 1.47479 0.51012
|
|
1005.0000 -239.20044 -230.48797 8.71247 2.57549 -231.77816 740.77504
|
|
1010.0000 -239.96659 -229.65705 10.30955 2.65135 -230.17666 786.29056
|
|
1015.0000 -238.44619 -226.83513 11.61106 2.70149 -229.11813 828.73045
|
|
1020.0000 -240.50245 -231.33475 9.16771 2.66881 -229.80795 783.76329
|
|
1025.0000 -238.75832 -226.68671 12.07161 2.73761 -228.35552 841.41520
|
|
1030.0000 -239.20123 -229.19069 10.01054 2.76189 -227.84290 853.29274
|
|
1035.0000 -240.02550 -228.59985 11.42565 2.68808 -229.40121 790.04035
|
|
1040.0000 -241.33160 -230.40725 10.92435 2.66527 -229.88272 794.76606
|
|
1045.0000 -240.46022 -230.78314 9.67708 2.62547 -230.72290 780.00586
|
|
1050.0000 -239.44507 -228.93014 10.51494 2.69799 -229.19203 811.47831
|
|
1055.0000 -240.30649 -231.21575 9.09074 2.66050 -229.98352 808.86072
|
|
1060.0000 -239.46246 -229.59871 9.86375 2.67086 -229.76471 817.26971
|
|
1065.0000 -238.28428 -228.21973 10.06456 2.71184 -228.89954 822.30408
|
|
1070.0000 -237.87514 -227.98661 9.88853 2.76732 -227.72842 824.16993
|
|
1075.0000 -238.79984 -227.76993 11.02991 2.75958 -227.89172 849.51025
|
|
1080.0000 -237.96625 -227.24875 10.71750 2.77593 -227.54659 868.71081
|
|
1085.0000 -241.19148 -230.52082 10.67066 2.71566 -228.81887 812.36383
|
|
1090.0000 -240.13914 -230.76092 9.37821 2.60703 -231.11234 750.18732
|
|
1095.0000 -238.57149 -229.93593 8.63557 2.64555 -230.29914 741.90505
|
|
1100.0000 -240.70057 -229.77680 10.92377 2.65424 -230.11561 785.87146
|
|
1105.0000 -239.71432 -230.74227 8.97204 2.60763 -231.09952 770.13229
|
|
1110.0000 -240.84825 -230.57882 10.26943 2.63602 -230.50024 770.61736
|
|
1115.0000 -237.98170 -228.58143 9.40027 2.71347 -228.86513 844.93193
|
|
1120.0000 -242.30825 -231.66289 10.64536 2.60601 -231.13377 761.73727
|
|
1125.0000 -240.88014 -229.65703 11.22312 2.64013 -230.41352 793.13146
|
|
1130.0000 -239.03479 -229.76463 9.27016 2.69598 -229.23452 809.89189
|
|
1135.0000 -239.54565 -229.93861 9.60704 2.67359 -229.70704 809.51601
|
|
1140.0000 -240.49093 -229.83770 10.65323 2.68905 -229.38080 775.61432
|
|
1145.0000 -240.73346 -229.77101 10.96245 2.71959 -228.73601 831.26104
|
|
1150.0000 -241.97556 -232.34941 9.62616 2.64836 -230.23969 790.86592
|
|
1155.0000 -239.56114 -230.45225 9.10889 2.61427 -230.95940 761.20314
|
|
1160.0000 -240.23484 -230.03663 10.19821 2.68334 -229.50135 811.45780
|
|
1165.0000 -240.08864 -230.18328 9.90536 2.63758 -230.46726 778.58780
|
|
1170.0000 -241.95132 -232.95339 8.99793 2.59714 -231.32110 770.06513
|
|
1175.0000 -240.93596 -232.23486 8.70110 2.55688 -232.17099 748.06844
|
|
1180.0000 -240.88958 -232.33950 8.55008 2.51355 -233.08578 709.34308
|
|
1185.0000 -239.54989 -229.74694 9.80295 2.63993 -230.41779 779.80094
|
|
1190.0000 -238.18044 -228.20511 9.97533 2.68805 -229.40181 824.24000
|
|
1195.0000 -239.02741 -229.21603 9.81138 2.71108 -228.91565 820.17857
|
|
1200.0000 -238.47101 -228.26269 10.20832 2.75399 -228.00985 833.24843
|
|
1205.0000 -240.78042 -230.10407 10.67635 2.68646 -229.43538 813.24818
|
|
1210.0000 -238.87225 -229.14717 9.72508 2.64057 -230.40422 760.37913
|
|
1215.0000 -239.99469 -229.15904 10.83565 2.71073 -228.92294 824.70265
|
|
1220.0000 -239.16606 -229.18161 9.98446 2.69429 -229.27016 797.78783
|
|
1225.0000 -239.20739 -229.46664 9.74075 2.71246 -228.88641 818.20919
|
|
1230.0000 -238.79333 -229.84664 8.94669 2.68348 -229.49841 800.46500
|
|
1235.0000 -237.57966 -227.31217 10.26749 2.69885 -229.17381 783.27192
|
|
1240.0000 -238.87116 -229.65136 9.21980 2.71803 -228.76883 804.80077
|
|
1245.0000 -240.97179 -232.73696 8.23482 2.61899 -230.85969 759.92978
|
|
1250.0000 -239.84317 -229.91023 9.93293 2.62687 -230.69338 781.92330
|
|
MELTING PROCESS: loop number 6 T-loop= 902.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 902.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.34018 0.29225 1.63350
|
|
force_rgl> df(natom) -1.61507 -3.58267 -6.00170
|
|
1255.0000 -238.08710 -228.65823 9.42887 2.71818 -228.76572 814.83706
|
|
1260.0000 -239.53002 -228.43956 11.09046 2.74361 -228.22899 817.90025
|
|
1265.0000 -237.27910 -225.78628 11.49282 2.80853 -226.85838 902.73845
|
|
1270.0000 -238.58102 -225.76796 12.81305 2.85578 -225.86094 906.17512
|
|
1275.0000 -236.19641 -224.88143 11.31498 2.87961 -225.35781 937.38611
|
|
1280.0000 -237.91539 -226.06111 11.85428 2.86617 -225.64155 933.07412
|
|
1285.0000 -239.43742 -227.24422 12.19320 2.81465 -226.72905 875.10589
|
|
1290.0000 -238.14429 -226.89508 11.24921 2.84111 -226.17062 911.94430
|
|
1295.0000 -236.06954 -226.04659 10.02295 2.80233 -226.98925 869.10304
|
|
1300.0000 -236.39570 -225.56781 10.82789 2.86153 -225.73944 908.01211
|
|
1305.0000 -238.27223 -227.83855 10.43367 2.80479 -226.93736 906.14361
|
|
1310.0000 -239.19352 -228.74015 10.45337 2.75403 -228.00881 841.60634
|
|
1315.0000 -237.33371 -226.75790 10.57581 2.74613 -228.17568 846.80642
|
|
1320.0000 -236.63725 -224.36595 12.27131 2.82281 -226.55686 875.32276
|
|
1325.0000 -237.93946 -227.38518 10.55428 2.86965 -225.56796 914.05146
|
|
1330.0000 -236.06120 -224.60616 11.45503 2.86839 -225.59470 914.30439
|
|
1335.0000 -235.22622 -222.51837 12.70785 2.98000 -223.23842 968.71357
|
|
1340.0000 -237.05404 -224.45682 12.59723 2.95884 -223.68503 980.61428
|
|
1345.0000 -236.29723 -225.07766 11.21957 2.91335 -224.64554 954.47597
|
|
1350.0000 -238.63309 -226.37745 12.25564 2.86956 -225.57001 904.45172
|
|
1355.0000 -236.91758 -225.98902 10.92856 2.82203 -226.57333 904.61705
|
|
1360.0000 -235.59060 -224.73726 10.85334 2.83074 -226.38938 897.95737
|
|
1365.0000 -236.00900 -224.73095 11.27805 2.91063 -224.70299 917.32858
|
|
1370.0000 -234.28579 -224.57554 9.71025 2.92194 -224.46407 947.14135
|
|
1375.0000 -238.44242 -227.49184 10.95057 2.86806 -225.60153 904.13537
|
|
1380.0000 -238.28018 -228.46320 9.81698 2.74469 -228.20602 862.58730
|
|
1385.0000 -238.60473 -227.92277 10.68196 2.75761 -227.93327 837.59173
|
|
1390.0000 -236.90046 -225.15755 11.74291 2.79358 -227.17399 870.67994
|
|
1395.0000 -237.84211 -226.41457 11.42755 2.81423 -226.73805 896.91460
|
|
1400.0000 -237.56488 -226.76832 10.79656 2.87702 -225.41235 911.92589
|
|
1405.0000 -238.05225 -226.42400 11.62825 2.79622 -227.11832 862.11423
|
|
1410.0000 -238.29949 -226.01992 12.27957 2.87478 -225.45968 917.58996
|
|
1415.0000 -236.32295 -224.72958 11.59337 2.93612 -224.16472 959.00540
|
|
1420.0000 -236.12605 -225.12280 11.00325 2.91220 -224.66971 935.08343
|
|
1425.0000 -235.46006 -223.05590 12.40417 2.91145 -224.68560 935.22826
|
|
1430.0000 -238.46021 -226.85663 11.60357 2.85199 -225.94080 926.16202
|
|
1435.0000 -237.08856 -225.99389 11.09468 2.83011 -226.40273 908.75548
|
|
1440.0000 -236.74748 -226.45298 10.29450 2.81677 -226.68438 877.12466
|
|
1445.0000 -237.44509 -226.74683 10.69826 2.84312 -226.12804 911.71633
|
|
1450.0000 -236.86424 -224.72146 12.14278 2.86865 -225.58916 906.27792
|
|
1455.0000 -235.94014 -225.64627 10.29387 2.92297 -224.44244 955.54812
|
|
1460.0000 -237.06444 -225.83583 11.22861 2.82790 -226.44935 856.61709
|
|
1465.0000 -235.39240 -226.07565 9.31675 2.83705 -226.25620 872.10561
|
|
1470.0000 -235.59253 -225.83962 9.75291 2.86120 -225.74648 892.81839
|
|
1475.0000 -235.92351 -224.72215 11.20137 2.89536 -225.02526 927.62389
|
|
1480.0000 -237.73351 -226.42443 11.30908 2.85738 -225.82715 893.38841
|
|
1485.0000 -237.79582 -225.97853 11.81728 2.83974 -226.19947 898.75143
|
|
1490.0000 -237.88944 -225.79002 12.09942 2.85321 -225.91502 913.81976
|
|
1495.0000 -238.48731 -226.34997 12.13734 2.87276 -225.50231 922.79495
|
|
1500.0000 -235.52906 -221.84026 13.68881 2.90239 -224.87694 929.09830
|
|
MELTING PROCESS: loop number 7 T-loop= 1002.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1002.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.49999 0.19634 2.12166
|
|
force_rgl> df(natom) 1.22671 -1.09863 0.58209
|
|
1505.0000 -235.66982 -223.78924 11.88059 2.95884 -223.68521 960.56670
|
|
1510.0000 -234.76320 -221.52231 13.24089 2.98981 -223.03121 994.19544
|
|
1515.0000 -234.37084 -221.05707 13.31377 3.07131 -221.31083 1059.35768
|
|
1520.0000 -233.20537 -221.08207 12.12330 3.11919 -220.29981 1077.68105
|
|
1525.0000 -235.53969 -221.60719 13.93250 3.08063 -221.11389 1027.75778
|
|
1530.0000 -235.59439 -224.25057 11.34382 3.00582 -222.69332 1011.63304
|
|
1535.0000 -234.62033 -222.60868 12.01165 2.93382 -224.21325 952.42786
|
|
1540.0000 -234.68627 -220.97218 13.71409 3.02805 -222.22390 1014.27657
|
|
1545.0000 -235.09581 -221.79058 13.30523 3.06164 -221.51486 1037.27252
|
|
1550.0000 -235.06809 -223.04700 12.02108 3.08485 -221.02480 1022.42017
|
|
1555.0000 -235.27412 -223.16623 12.10789 2.98532 -223.12611 963.87904
|
|
1560.0000 -234.03610 -220.68295 13.35314 3.00845 -222.63772 986.07817
|
|
1565.0000 -234.21153 -220.25358 13.95796 3.06985 -221.34164 1049.81347
|
|
1570.0000 -234.10376 -221.14473 12.95903 3.12859 -220.10138 1067.76480
|
|
1575.0000 -234.67435 -222.49577 12.17859 3.06275 -221.49143 1046.53004
|
|
1580.0000 -234.13910 -222.22146 11.91764 2.99037 -223.01948 983.98694
|
|
1585.0000 -236.87401 -223.16282 13.71119 3.01119 -222.57994 1002.08204
|
|
1590.0000 -235.65299 -223.76471 11.88828 2.95363 -223.79501 978.49643
|
|
1595.0000 -235.55930 -222.17002 13.38928 2.94761 -223.92224 965.14519
|
|
1600.0000 -235.04409 -222.85366 12.19043 2.98978 -223.03201 984.74969
|
|
1605.0000 -235.23441 -222.42621 12.80820 3.06153 -221.51710 1054.42529
|
|
1610.0000 -233.08817 -218.97020 14.11797 3.10044 -220.69571 1042.68396
|
|
1615.0000 -232.01081 -218.21734 13.79346 3.17833 -219.05137 1106.88990
|
|
1620.0000 -233.29168 -220.78066 12.51102 3.16234 -219.38900 1104.74864
|
|
1625.0000 -234.75523 -222.46178 12.29344 2.98676 -223.09567 990.62350
|
|
1630.0000 -235.77993 -222.78197 12.99796 3.03329 -222.11338 989.19495
|
|
1635.0000 -235.18070 -223.05682 12.12388 2.96027 -223.65489 963.21513
|
|
1640.0000 -237.37411 -226.10257 11.27153 2.87316 -225.49394 921.97254
|
|
1645.0000 -235.35447 -224.67063 10.68383 2.87503 -225.45449 906.13716
|
|
1650.0000 -234.09851 -220.48359 13.61492 3.02599 -222.26747 1019.74266
|
|
1655.0000 -233.23324 -219.85568 13.37756 3.07656 -221.19992 1039.09759
|
|
1660.0000 -233.17496 -220.61285 12.56211 3.16014 -219.43532 1102.77752
|
|
1665.0000 -235.34729 -223.81503 11.53226 3.07494 -221.23419 1065.14728
|
|
1670.0000 -234.38672 -219.96013 14.42660 3.03524 -222.07220 1031.59009
|
|
1675.0000 -233.55989 -220.25430 13.30559 3.11189 -220.45409 1087.67388
|
|
1680.0000 -234.88925 -222.43062 12.45864 3.06967 -221.34545 1035.58694
|
|
1685.0000 -233.38445 -219.91029 13.47416 3.05227 -221.71269 1008.37022
|
|
1690.0000 -232.89874 -220.20498 12.69376 3.13032 -220.06486 1078.03507
|
|
1695.0000 -233.96748 -218.40748 15.56001 3.13994 -219.86180 1076.49730
|
|
1700.0000 -233.98368 -222.43314 11.55054 3.04019 -221.96772 1000.50787
|
|
1705.0000 -232.97062 -220.10980 12.86083 3.08736 -220.97193 1053.70102
|
|
1710.0000 -237.04410 -222.84312 14.20098 3.09573 -220.79519 1049.56624
|
|
1715.0000 -236.40532 -222.77229 13.63303 2.95314 -223.80547 976.03847
|
|
1720.0000 -236.95102 -222.51636 14.43467 3.02700 -222.24617 1039.82391
|
|
1725.0000 -234.38892 -220.61022 13.77870 3.04039 -221.96339 998.85848
|
|
1730.0000 -233.85312 -221.02810 12.82502 3.03160 -222.14902 1001.17164
|
|
1735.0000 -236.92535 -224.65947 12.26588 3.05624 -221.62891 1003.84620
|
|
1740.0000 -236.21916 -224.16682 12.05234 3.00397 -222.73243 998.40854
|
|
1745.0000 -235.81894 -225.37947 10.43946 2.93999 -224.08316 953.71656
|
|
1750.0000 -236.33381 -226.09543 10.23839 2.90356 -224.85221 941.37091
|
|
MELTING PROCESS: loop number 8 T-loop= 1102.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1102.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.91307 5.28222 0.58749
|
|
force_rgl> df(natom) 1.08821 -0.30590 1.37011
|
|
1755.0000 -233.21549 -221.35185 11.86365 3.04473 -221.87185 1021.87174
|
|
1760.0000 -232.09871 -220.07398 12.02473 3.11639 -220.35897 1043.71573
|
|
1765.0000 -232.51934 -220.63005 11.88930 3.12679 -220.13948 1062.28369
|
|
1770.0000 -233.16852 -220.66178 12.50674 3.15996 -219.43931 1090.23288
|
|
1775.0000 -233.15977 -219.51933 13.64044 3.15112 -219.62580 1077.26924
|
|
1780.0000 -233.71389 -220.62402 13.08986 3.09037 -220.90840 1084.76009
|
|
1785.0000 -232.49737 -219.89866 12.59871 3.12820 -220.10964 1080.45997
|
|
1790.0000 -232.44660 -217.72172 14.72489 3.20027 -218.58812 1102.37153
|
|
1795.0000 -231.23403 -216.26743 14.96660 3.27416 -217.02824 1143.09972
|
|
1800.0000 -231.92450 -216.48852 15.43597 3.26393 -217.24434 1141.66898
|
|
1805.0000 -230.62136 -215.26137 15.36000 3.35352 -215.35289 1227.82565
|
|
1810.0000 -232.78472 -217.50507 15.27965 3.27993 -216.90650 1193.10230
|
|
1815.0000 -232.91883 -219.98721 12.93162 3.16516 -219.32935 1099.38144
|
|
1820.0000 -233.20606 -218.12736 15.07870 3.15093 -219.62982 1099.28298
|
|
1825.0000 -232.94440 -220.07400 12.87040 3.18660 -218.87671 1138.52369
|
|
1830.0000 -235.52780 -222.50862 13.01919 3.07702 -221.19016 1051.85900
|
|
1835.0000 -231.78605 -219.35407 12.43198 3.04607 -221.84364 1013.66892
|
|
1840.0000 -234.32563 -220.52278 13.80284 3.14761 -219.69993 1098.88665
|
|
1845.0000 -232.36464 -219.31119 13.05345 3.14159 -219.82698 1089.30735
|
|
1850.0000 -230.58603 -216.62259 13.96343 3.18666 -218.87553 1113.33820
|
|
1855.0000 -233.39298 -218.19878 15.19419 3.29775 -216.53025 1196.55502
|
|
1860.0000 -233.57263 -219.51633 14.05630 3.18641 -218.88091 1111.59011
|
|
1865.0000 -235.18201 -220.51730 14.66471 3.13785 -219.90603 1069.51620
|
|
1870.0000 -233.75513 -218.02243 15.73271 3.11304 -220.42980 1106.92688
|
|
1875.0000 -235.99296 -221.83388 14.15908 3.13452 -219.97637 1087.43793
|
|
1880.0000 -232.08731 -219.69902 12.38829 3.12110 -220.25956 1074.04818
|
|
1885.0000 -231.40500 -218.66998 12.73502 3.19150 -218.77344 1096.32424
|
|
1890.0000 -231.69418 -219.08147 12.61272 3.24455 -217.65336 1141.59468
|
|
1895.0000 -234.90629 -219.72480 15.18149 3.11696 -220.34707 1062.14515
|
|
1900.0000 -233.16931 -219.73751 13.43180 3.14556 -219.74320 1061.15879
|
|
1905.0000 -232.41944 -218.83917 13.58027 3.18795 -218.84831 1093.65119
|
|
1910.0000 -234.56560 -222.21319 12.35241 3.14692 -219.71458 1097.43702
|
|
1915.0000 -234.12087 -219.72166 14.39921 3.09311 -220.85046 1039.75706
|
|
1920.0000 -232.08414 -218.00741 14.07673 3.13812 -219.90018 1064.96242
|
|
1925.0000 -231.38064 -217.50972 13.87092 3.27703 -216.96761 1168.32730
|
|
1930.0000 -230.36849 -216.80600 13.56250 3.22612 -218.04252 1133.23810
|
|
1935.0000 -230.49244 -215.77985 14.71259 3.24001 -217.74923 1126.39448
|
|
1940.0000 -230.18862 -216.51463 13.67399 3.28197 -216.86335 1165.05627
|
|
1945.0000 -232.67603 -219.09062 13.58542 3.25461 -217.44101 1143.24272
|
|
1950.0000 -233.63383 -219.59827 14.03556 3.14115 -219.83624 1072.49510
|
|
1955.0000 -234.06681 -218.60777 15.45904 3.17712 -219.07697 1092.40230
|
|
1960.0000 -232.22072 -219.36265 12.85807 3.23566 -217.84099 1139.42846
|
|
1965.0000 -230.88327 -218.87095 12.01233 3.23925 -217.76520 1141.15242
|
|
1970.0000 -235.10323 -221.90760 13.19563 3.15340 -219.57770 1077.56764
|
|
1975.0000 -230.96441 -217.68349 13.28092 3.13401 -219.98702 1073.94270
|
|
1980.0000 -233.74546 -218.00115 15.74431 3.22892 -217.98348 1138.80032
|
|
1985.0000 -235.07645 -220.10170 14.97474 3.17931 -219.03061 1098.49264
|
|
1990.0000 -231.93268 -218.39245 13.54023 3.14610 -219.73173 1091.63056
|
|
1995.0000 -233.89778 -219.78450 14.11327 3.14587 -219.73672 1092.56504
|
|
2000.0000 -235.07831 -218.59512 16.48319 3.14132 -219.83279 1088.83732
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 48.8228502 [s].
|
|
main_MD> Deallocating global variables
|