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_64.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 = 64 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: 64 6400
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main_MD> Size of nv and nvoiz: 64 6400
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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 = 64
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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> 2.3003213755693253E-002 4.4097386974847552E-002 -1.7173608132097229E-003 initial drift of cluster / NP1 for coalescence
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init> 0.33006050193413128 0.36510642152302064 0.29974698388256121 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9115789716285898E-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) 2.79431 -1.90963 -0.72784
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force_rgl> df(natom) -3.75026 0.53088 1.57254
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preparo> THERMALIZATION PROCESS AT 316.36050074334713
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -160.16911077617223 2.5776048029639065 -162.74671557913615 3.8130093236818293E-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= 417.00000000000000
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main_MD> interactions number 1 at Temperature= 417.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 3.08253 4.00119 1.57778
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force_rgl> df(natom) 0.90437 0.88941 0.83857
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5.0000 -162.57002 -158.66869 3.90133 1.83219 -159.48489 377.93323
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10.0000 -161.52276 -158.66216 2.86060 1.87881 -158.73905 418.73213
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15.0000 -162.37520 -158.75304 3.62216 1.88727 -158.60374 428.95769
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20.0000 -162.84559 -159.34313 3.50247 1.85053 -159.19156 400.12716
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25.0000 -162.49683 -158.88848 3.60835 1.85483 -159.12264 394.14877
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30.0000 -163.14997 -159.49501 3.65496 1.83091 -159.50544 375.67305
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35.0000 -162.94452 -159.57951 3.36502 1.84536 -159.27430 388.94253
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40.0000 -162.56486 -158.85079 3.71407 1.82392 -159.61736 370.56460
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45.0000 -162.19996 -158.56926 3.63070 1.88226 -158.68385 414.61089
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50.0000 -162.03063 -158.50044 3.53019 1.91265 -158.19758 445.59448
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55.0000 -162.38380 -158.75245 3.63135 1.88305 -158.67113 433.27654
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60.0000 -162.17321 -158.77544 3.39777 1.87909 -158.73451 432.04049
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65.0000 -162.82649 -159.36073 3.46576 1.84617 -159.26129 395.88578
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70.0000 -162.22133 -158.60184 3.61949 1.86670 -158.93277 421.39272
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75.0000 -162.77500 -159.32615 3.44885 1.86074 -159.02815 419.35398
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80.0000 -162.97296 -159.77757 3.19538 1.83843 -159.38507 399.21505
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85.0000 -162.26442 -158.76096 3.50346 1.86977 -158.88366 425.36548
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90.0000 -162.78269 -159.39958 3.38311 1.86692 -158.92932 427.35593
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95.0000 -162.62328 -158.78306 3.84023 1.85606 -159.10311 412.34519
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100.0000 -162.57523 -159.13881 3.43641 1.87851 -158.74391 434.91509
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105.0000 -162.72771 -159.60158 3.12613 1.85548 -159.11227 396.02782
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110.0000 -163.37067 -159.92429 3.44638 1.83380 -159.45915 387.34129
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115.0000 -161.88514 -158.28727 3.59787 1.84016 -159.35746 402.92252
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120.0000 -161.93429 -158.40362 3.53067 1.90199 -158.36810 431.61120
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125.0000 -162.35733 -159.02849 3.32884 1.88968 -158.56517 405.17734
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130.0000 -162.50836 -158.30912 4.19925 1.85170 -159.17282 387.92697
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135.0000 -161.43464 -157.68581 3.74883 1.94083 -157.74673 473.96680
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140.0000 -161.55861 -158.37293 3.18569 1.92452 -158.00775 460.60141
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145.0000 -162.45745 -158.18048 4.27697 1.89692 -158.44921 428.51905
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150.0000 -161.56472 -157.87689 3.68782 1.91939 -158.08983 441.75237
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155.0000 -161.39553 -157.37934 4.01619 1.93008 -157.91878 431.69639
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160.0000 -162.03823 -158.34426 3.69397 1.91704 -158.12734 424.49008
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165.0000 -161.95894 -158.60319 3.35575 1.92005 -158.07917 421.67934
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170.0000 -162.11166 -158.58842 3.52324 1.88833 -158.58666 400.48437
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175.0000 -161.51841 -158.24877 3.26964 1.86350 -158.98402 381.02716
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180.0000 -162.10122 -158.72872 3.37250 1.91002 -158.23967 436.12637
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185.0000 -162.47733 -158.91726 3.56007 1.89208 -158.52677 428.60906
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190.0000 -161.97243 -158.73467 3.23776 1.89011 -158.55830 422.82207
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195.0000 -162.00255 -158.35670 3.64586 1.87232 -158.84288 408.34658
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200.0000 -162.23252 -159.13534 3.09718 1.85819 -159.06896 395.39402
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205.0000 -162.03770 -159.03960 2.99810 1.83364 -159.46171 380.85521
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210.0000 -161.59134 -158.49896 3.09239 1.88236 -158.68224 422.87999
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215.0000 -162.23005 -159.42610 2.80395 1.87632 -158.77887 406.51910
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220.0000 -162.04216 -158.69591 3.34625 1.84310 -159.31042 351.03087
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225.0000 -161.78355 -158.45959 3.32396 1.88763 -158.59794 403.37219
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230.0000 -162.49680 -158.82386 3.67294 1.87100 -158.86406 388.02153
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235.0000 -162.09544 -158.27273 3.82271 1.87903 -158.73560 406.36779
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240.0000 -161.76722 -158.66431 3.10291 1.88678 -158.61150 415.50938
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245.0000 -161.61087 -158.42897 3.18190 1.89430 -158.49114 428.53430
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250.0000 -162.74150 -159.45743 3.28407 1.87549 -158.79210 410.97351
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MELTING PROCESS: loop number 2 T-loop= 517.00000000000000
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main_MD> interactions number 2 at Temperature= 517.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -2.60983 -1.80524 -2.74667
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force_rgl> df(natom) 2.29352 -1.34405 -0.96283
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255.0000 -161.51801 -157.05942 4.45858 1.91525 -158.15606 443.70113
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260.0000 -161.92347 -157.30046 4.62301 1.95787 -157.47410 478.38867
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265.0000 -161.06573 -157.38450 3.68123 1.96333 -157.38678 488.79269
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270.0000 -161.02641 -156.41240 4.61401 1.99923 -156.81228 522.43603
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275.0000 -161.23526 -156.51041 4.72485 2.02406 -156.41502 535.24421
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280.0000 -160.90030 -156.31321 4.58709 1.99847 -156.82444 525.38596
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285.0000 -159.73077 -155.49756 4.23321 2.08138 -155.49793 570.65848
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290.0000 -160.96078 -156.41914 4.54164 2.05446 -155.92869 550.23619
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295.0000 -160.53127 -156.46157 4.06970 2.02756 -156.35906 543.40108
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300.0000 -161.38968 -156.52459 4.86509 2.00069 -156.78896 502.92129
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305.0000 -159.81268 -156.06281 3.74988 2.00213 -156.76584 502.27867
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310.0000 -160.22333 -156.24577 3.97756 2.05092 -155.98521 520.18717
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315.0000 -160.33783 -156.18585 4.15198 2.03556 -156.23107 498.95008
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320.0000 -160.68725 -155.76528 4.92196 2.05457 -155.92686 525.53097
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325.0000 -160.20211 -155.68690 4.51521 2.07085 -155.66638 540.37999
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330.0000 -160.43773 -156.02615 4.41158 2.05572 -155.90852 534.04628
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335.0000 -160.33699 -155.77903 4.55796 2.08149 -155.49610 554.76138
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340.0000 -160.76473 -156.51411 4.25061 2.02177 -156.45167 507.88985
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345.0000 -160.26306 -156.31802 3.94505 2.01418 -156.57317 485.11246
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350.0000 -160.25498 -155.87594 4.37904 2.05475 -155.92396 510.91067
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355.0000 -160.58180 -155.64045 4.94135 2.03641 -156.21743 499.22260
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360.0000 -159.87334 -155.26767 4.60567 2.08528 -155.43544 532.94965
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365.0000 -158.94769 -154.94690 4.00079 2.08264 -155.47782 526.02081
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370.0000 -160.44694 -156.46320 3.98374 2.04131 -156.13897 492.21158
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375.0000 -159.14576 -154.41298 4.73278 2.10432 -155.13089 570.79022
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380.0000 -159.78944 -155.37638 4.41306 2.10263 -155.15796 576.85084
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385.0000 -159.82575 -155.46898 4.35677 2.07375 -155.62003 526.53272
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390.0000 -160.50149 -155.21395 5.28754 2.07576 -155.58781 529.35835
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395.0000 -160.25600 -155.97931 4.27669 2.04369 -156.10098 506.41972
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400.0000 -159.97301 -155.44003 4.53298 2.07047 -155.67255 529.41241
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405.0000 -159.73278 -155.01806 4.71473 2.11136 -155.01819 539.94912
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410.0000 -159.11428 -154.64366 4.47062 2.12825 -154.74803 553.33499
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415.0000 -158.80309 -154.11121 4.69187 2.15904 -154.25538 592.79187
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420.0000 -159.97031 -155.09306 4.87725 2.11568 -154.94916 566.59389
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425.0000 -160.49213 -155.95174 4.54039 2.07785 -155.55440 542.31396
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430.0000 -158.97076 -154.45243 4.51834 2.06442 -155.76925 508.40956
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435.0000 -159.95877 -155.44400 4.51478 2.09128 -155.33950 531.74489
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440.0000 -159.82058 -155.66022 4.16036 2.08384 -155.45862 543.24805
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445.0000 -159.70164 -155.64059 4.06105 2.08059 -155.51048 498.61955
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450.0000 -160.22336 -155.98724 4.23612 2.05946 -155.84869 506.66019
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455.0000 -158.77702 -154.66106 4.11595 2.04539 -156.07369 478.62602
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460.0000 -159.59759 -154.69105 4.90654 2.12573 -154.78834 565.47486
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465.0000 -160.67075 -156.20752 4.46323 2.08079 -155.50729 556.84879
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470.0000 -159.98971 -155.48539 4.50432 2.05483 -155.92277 521.04544
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475.0000 -158.40127 -153.75933 4.64194 2.12369 -154.82091 550.18385
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480.0000 -158.68056 -154.34583 4.33472 2.15540 -154.31353 583.56298
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485.0000 -159.20351 -154.61880 4.58471 2.12832 -154.74690 538.70325
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490.0000 -159.29705 -155.00698 4.29007 2.13263 -154.67796 544.05769
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495.0000 -159.82971 -154.57078 5.25894 2.14804 -154.43134 571.79096
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500.0000 -159.93554 -155.57543 4.36011 2.12846 -154.74464 547.71886
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MELTING PROCESS: loop number 3 T-loop= 617.00000000000000
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main_MD> interactions number 3 at Temperature= 617.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.17291 -4.88077 3.21269
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force_rgl> df(natom) -6.76783 -0.41570 1.56022
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505.0000 -158.92103 -153.92732 4.99371 2.14241 -154.52146 562.67680
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510.0000 -159.72597 -153.93329 5.79268 2.19141 -153.73747 604.52639
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515.0000 -159.32309 -155.21006 4.11302 2.15327 -154.34764 601.12904
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520.0000 -157.96176 -153.83470 4.12706 2.14994 -154.40090 574.73151
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525.0000 -157.58289 -152.69432 4.88857 2.21316 -153.38938 618.83528
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530.0000 -157.85038 -153.18122 4.66916 2.24240 -152.92167 624.65827
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535.0000 -156.77718 -151.10739 5.66980 2.25749 -152.68014 647.24950
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540.0000 -159.07729 -152.75162 6.32567 2.30604 -151.90338 668.54032
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545.0000 -157.79066 -152.77137 5.01929 2.26312 -152.59010 624.93641
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550.0000 -158.71937 -153.75870 4.96067 2.19421 -153.69264 595.44524
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555.0000 -159.10046 -153.73528 5.36518 2.19682 -153.65087 612.72525
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560.0000 -158.79337 -153.45569 5.33768 2.21405 -153.37518 613.42737
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565.0000 -157.42668 -153.04828 4.37840 2.23617 -153.02127 629.07620
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570.0000 -158.22733 -153.64412 4.58321 2.24207 -152.92683 619.28018
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575.0000 -157.91053 -152.69276 5.21777 2.23572 -153.02847 635.87392
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580.0000 -157.69739 -153.49428 4.20311 2.25860 -152.66235 648.66491
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585.0000 -158.70128 -153.89290 4.80838 2.21088 -153.42594 593.82097
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590.0000 -158.86186 -153.27686 5.58500 2.22393 -153.21712 594.81569
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595.0000 -156.43417 -151.68425 4.74993 2.26526 -152.55581 643.51963
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600.0000 -157.62826 -152.12770 5.50056 2.29647 -152.05641 654.67284
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605.0000 -158.68845 -153.34145 5.34700 2.23977 -152.96368 603.86507
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610.0000 -157.70297 -152.10721 5.59576 2.22142 -153.25732 616.38515
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615.0000 -158.42562 -153.40959 5.01603 2.24934 -152.81057 626.61790
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620.0000 -158.08263 -152.86195 5.22068 2.24186 -152.93026 629.02824
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625.0000 -157.78013 -153.55435 4.22578 2.21714 -153.32579 611.84447
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630.0000 -159.45478 -154.39496 5.05982 2.19097 -153.74456 568.63182
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635.0000 -158.01000 -153.71634 4.29366 2.15855 -154.26312 546.19703
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640.0000 -159.75286 -154.71326 5.03960 2.15052 -154.39164 594.39142
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645.0000 -157.70914 -153.37577 4.33338 2.18626 -153.81980 597.69971
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650.0000 -158.03645 -152.30530 5.73115 2.25128 -152.77952 626.56431
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655.0000 -159.87582 -154.00596 5.86986 2.20532 -153.51491 615.27373
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660.0000 -158.80719 -153.35180 5.45539 2.19597 -153.66454 601.32754
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665.0000 -158.22258 -152.87395 5.34863 2.29249 -152.12012 679.36869
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670.0000 -157.43950 -152.62729 4.81221 2.24753 -152.83956 637.28135
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675.0000 -158.88223 -154.02152 4.86071 2.22150 -153.25607 611.22994
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680.0000 -158.63281 -154.10530 4.52751 2.17050 -154.07201 561.61762
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685.0000 -158.94431 -154.18888 4.75543 2.17331 -154.02702 576.50317
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690.0000 -158.92537 -153.62618 5.29919 2.19399 -153.69609 627.47294
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695.0000 -159.33734 -154.36619 4.97115 2.15618 -154.30111 598.64245
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700.0000 -158.25190 -153.83664 4.41526 2.15280 -154.35521 596.03387
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705.0000 -159.16734 -154.44068 4.72667 2.18504 -153.83939 612.98875
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710.0000 -159.70748 -153.94106 5.76642 2.16181 -154.21096 598.28630
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715.0000 -158.84456 -153.33947 5.50509 2.19462 -153.68601 626.34186
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720.0000 -157.29883 -152.55554 4.74329 2.18245 -153.88082 601.72799
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725.0000 -158.66506 -152.70835 5.95671 2.26127 -152.61972 685.71472
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730.0000 -158.77347 -152.85383 5.91964 2.21671 -153.33259 651.51915
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735.0000 -157.24715 -152.07787 5.16929 2.27264 -152.43770 668.31082
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740.0000 -159.16843 -153.91056 5.25787 2.22664 -153.17377 626.24056
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745.0000 -158.83547 -153.46871 5.36676 2.22366 -153.22150 614.33754
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750.0000 -158.59174 -153.28869 5.30304 2.22592 -153.18533 627.36593
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MELTING PROCESS: loop number 4 T-loop= 717.00000000000000
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main_MD> interactions number 4 at Temperature= 717.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.45946 -2.33125 1.73609
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force_rgl> df(natom) 0.77259 -0.90093 4.51916
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755.0000 -158.85839 -152.61834 6.24006 2.23376 -153.05984 646.84381
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760.0000 -157.68605 -152.10424 5.58181 2.31648 -151.73628 717.85238
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765.0000 -157.15226 -150.67185 6.48041 2.34338 -151.30599 709.70489
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770.0000 -156.51145 -150.95790 5.55355 2.38072 -150.70855 730.53027
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775.0000 -155.71799 -149.50856 6.20944 2.37054 -150.87136 725.58902
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780.0000 -158.19467 -151.57457 6.62010 2.45063 -149.58986 772.82312
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785.0000 -157.38768 -150.94956 6.43812 2.31519 -151.75692 674.99548
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790.0000 -156.09032 -150.43138 5.65894 2.39281 -150.51509 756.60658
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795.0000 -156.96392 -151.25032 5.71360 2.36080 -151.02723 711.06139
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800.0000 -156.56915 -150.34768 6.22147 2.38544 -150.63299 729.73615
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805.0000 -157.15374 -150.84146 6.31228 2.43816 -149.78944 767.44528
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810.0000 -157.57114 -150.41457 7.15657 2.37721 -150.76459 746.17719
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815.0000 -156.69706 -151.97560 4.72146 2.34216 -151.32542 707.62095
|
|
820.0000 -158.11740 -152.91692 5.20049 2.24234 -152.92250 649.21551
|
|
825.0000 -157.97028 -152.56410 5.40618 2.24129 -152.93929 678.82142
|
|
830.0000 -157.36321 -152.60191 4.76129 2.24468 -152.88512 664.98784
|
|
835.0000 -157.73148 -151.16682 6.56467 2.28593 -152.22518 677.61211
|
|
840.0000 -155.16086 -149.61042 5.55044 2.40645 -150.29685 763.16704
|
|
845.0000 -156.48888 -150.73593 5.75295 2.39089 -150.54583 746.40744
|
|
850.0000 -157.38027 -152.60833 4.77194 2.34858 -151.22264 713.32338
|
|
855.0000 -156.23688 -150.83614 5.40074 2.32415 -151.61357 690.57460
|
|
860.0000 -157.19773 -151.19314 6.00459 2.34294 -151.31304 708.84629
|
|
865.0000 -156.31236 -150.32117 5.99120 2.36592 -150.94526 714.95195
|
|
870.0000 -155.92386 -149.82620 6.09766 2.42873 -149.94025 749.44113
|
|
875.0000 -155.82573 -149.63565 6.19009 2.49057 -148.95094 786.38634
|
|
880.0000 -156.23761 -150.29086 5.94675 2.47715 -149.16555 772.25729
|
|
885.0000 -156.52159 -151.07960 5.44199 2.38669 -150.61299 743.81709
|
|
890.0000 -157.70591 -152.60183 5.10409 2.32847 -151.54447 718.01459
|
|
895.0000 -158.09483 -152.57236 5.52247 2.29202 -152.12771 693.31361
|
|
900.0000 -157.25802 -151.29668 5.96134 2.29564 -152.06975 712.17595
|
|
905.0000 -156.79834 -151.74118 5.05715 2.34944 -151.20890 732.66123
|
|
910.0000 -157.16001 -151.31726 5.84275 2.31593 -151.74515 683.72766
|
|
915.0000 -156.78175 -151.70222 5.07953 2.37532 -150.79486 764.09076
|
|
920.0000 -157.64631 -151.83465 5.81166 2.32753 -151.55948 723.96315
|
|
925.0000 -157.45979 -151.18320 6.27660 2.33090 -151.50557 696.23004
|
|
930.0000 -155.73729 -149.57287 6.16442 2.37293 -150.83304 740.33173
|
|
935.0000 -155.93598 -150.47718 5.45880 2.39664 -150.45371 733.06292
|
|
940.0000 -157.55183 -151.36421 6.18762 2.41544 -150.15293 741.64317
|
|
945.0000 -157.33747 -150.76943 6.56804 2.32459 -151.60657 676.69754
|
|
950.0000 -157.42819 -150.59095 6.83723 2.36635 -150.93833 698.01292
|
|
955.0000 -156.28100 -148.46720 7.81379 2.44087 -149.74608 796.67886
|
|
960.0000 -155.35581 -149.47769 5.87812 2.49763 -148.83786 826.51589
|
|
965.0000 -156.14685 -149.85337 6.29348 2.45025 -149.59595 765.20263
|
|
970.0000 -155.28516 -149.47208 5.81308 2.47227 -149.24376 783.34000
|
|
975.0000 -157.95638 -151.87571 6.08067 2.35282 -151.15490 706.71267
|
|
980.0000 -157.27937 -151.95783 5.32154 2.31837 -151.70607 684.75071
|
|
985.0000 -157.77315 -151.43987 6.33328 2.34086 -151.34623 724.57562
|
|
990.0000 -155.87173 -149.69738 6.17435 2.41554 -150.15142 735.12368
|
|
995.0000 -156.80353 -149.62568 7.17785 2.43444 -149.84901 764.49533
|
|
1000.0000 -156.23670 -150.92178 5.31492 2.39639 -150.45778 751.73806
|
|
MELTING PROCESS: loop number 5 T-loop= 817.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 817.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.42258 3.22382 -0.37127
|
|
force_rgl> df(natom) 0.63184 2.56156 3.12995
|
|
1005.0000 -154.69395 -148.58654 6.10741 2.46974 -149.28414 799.20445
|
|
1010.0000 -154.39980 -147.89719 6.50260 2.47485 -149.20234 802.17824
|
|
1015.0000 -155.53023 -149.70047 5.82975 2.47996 -149.12056 790.84687
|
|
1020.0000 -153.41102 -146.66381 6.74721 2.49369 -148.90100 768.58924
|
|
1025.0000 -153.58762 -146.33295 7.25467 2.61965 -146.88565 895.58736
|
|
1030.0000 -154.62988 -147.11316 7.51672 2.61527 -146.95575 903.34511
|
|
1035.0000 -157.74341 -150.22611 7.51730 2.44349 -149.70410 783.45496
|
|
1040.0000 -156.82885 -150.22869 6.60015 2.38075 -150.70794 750.43699
|
|
1045.0000 -156.83099 -149.70510 7.12589 2.42493 -150.00113 775.12785
|
|
1050.0000 -156.06175 -149.33141 6.73034 2.42534 -149.99453 767.97679
|
|
1055.0000 -155.51837 -149.26486 6.25351 2.45793 -149.47309 775.19190
|
|
1060.0000 -155.14738 -147.81448 7.33290 2.51801 -148.51178 829.08441
|
|
1065.0000 -155.48401 -148.94043 6.54358 2.51961 -148.48622 817.84956
|
|
1070.0000 -154.62723 -147.97853 6.64869 2.50668 -148.69318 836.61071
|
|
1075.0000 -155.13557 -149.78655 5.34902 2.52656 -148.37511 835.56829
|
|
1080.0000 -155.10429 -148.63540 6.46889 2.47212 -149.24615 801.17265
|
|
1085.0000 -155.31286 -149.88752 5.42535 2.44931 -149.61100 806.26686
|
|
1090.0000 -156.06439 -148.98053 7.08387 2.45655 -149.49514 780.11629
|
|
1095.0000 -156.47114 -150.23971 6.23142 2.44427 -149.69167 784.04893
|
|
1100.0000 -154.49840 -148.17496 6.32344 2.53254 -148.27941 836.89151
|
|
1105.0000 -155.55514 -148.51558 7.03955 2.53110 -148.30234 839.47007
|
|
1110.0000 -154.60032 -148.23613 6.36419 2.53688 -148.20985 860.36037
|
|
1115.0000 -152.60475 -145.80810 6.79665 2.60975 -147.04395 905.92401
|
|
1120.0000 -156.64618 -150.19920 6.44697 2.50150 -148.77606 785.61487
|
|
1125.0000 -155.71771 -148.26064 7.45707 2.50349 -148.74419 808.10523
|
|
1130.0000 -155.62046 -149.76888 5.85159 2.51768 -148.51717 840.58072
|
|
1135.0000 -155.89029 -148.86788 7.02240 2.48775 -148.99608 790.73338
|
|
1140.0000 -154.05962 -147.63810 6.42152 2.51704 -148.52735 848.75076
|
|
1145.0000 -155.00051 -147.87718 7.12333 2.54496 -148.08060 842.50305
|
|
1150.0000 -155.32040 -149.20383 6.11657 2.51108 -148.62270 789.81228
|
|
1155.0000 -154.93746 -148.28836 6.64910 2.51502 -148.55971 820.71468
|
|
1160.0000 -155.07304 -148.99633 6.07671 2.45852 -149.46367 764.50486
|
|
1165.0000 -155.85248 -149.00615 6.84633 2.47713 -149.16585 809.23136
|
|
1170.0000 -154.89106 -148.55021 6.34084 2.51384 -148.57852 845.55241
|
|
1175.0000 -153.88695 -147.73252 6.15443 2.57594 -147.58497 882.22154
|
|
1180.0000 -155.10665 -148.47724 6.62941 2.59203 -147.32754 859.91473
|
|
1185.0000 -155.20838 -148.20992 6.99846 2.49820 -148.82872 813.97654
|
|
1190.0000 -156.56931 -150.03983 6.52948 2.43438 -149.84996 764.17476
|
|
1195.0000 -156.42557 -149.69974 6.72583 2.42166 -150.05345 765.44104
|
|
1200.0000 -155.89480 -149.14123 6.75357 2.41177 -150.21166 762.65966
|
|
1205.0000 -155.85799 -149.58817 6.26981 2.42623 -149.98038 750.49777
|
|
1210.0000 -155.79381 -148.96884 6.82497 2.45247 -149.56054 773.96794
|
|
1215.0000 -156.31430 -148.77595 7.53835 2.43872 -149.78045 801.52164
|
|
1220.0000 -156.24294 -151.07177 5.17117 2.44557 -149.67096 738.82251
|
|
1225.0000 -156.67575 -150.49532 6.18043 2.41192 -150.20928 712.45656
|
|
1230.0000 -154.83563 -148.70041 6.13522 2.44138 -149.73794 756.82309
|
|
1235.0000 -154.93273 -149.03364 5.89909 2.54079 -148.14729 825.89709
|
|
1240.0000 -154.19887 -147.46622 6.73265 2.50283 -148.75478 786.32334
|
|
1245.0000 -154.95251 -148.60543 6.34708 2.48566 -149.02938 814.96599
|
|
1250.0000 -155.69594 -149.45070 6.24524 2.46370 -149.38079 772.80838
|
|
MELTING PROCESS: loop number 6 T-loop= 917.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 917.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.82515 -2.31450 0.08792
|
|
force_rgl> df(natom) 5.11406 2.27599 -3.10592
|
|
1255.0000 -157.17853 -149.33601 7.84252 2.48640 -149.01760 825.08901
|
|
1260.0000 -155.73357 -149.85295 5.88062 2.41395 -150.17675 775.58853
|
|
1265.0000 -154.03828 -147.65709 6.38120 2.52711 -148.36617 827.26592
|
|
1270.0000 -154.32008 -147.18427 7.13581 2.63548 -146.63225 899.23606
|
|
1275.0000 -153.54058 -146.51937 7.02121 2.65640 -146.29766 924.67229
|
|
1280.0000 -155.49365 -147.68528 7.80837 2.59492 -147.28135 882.87361
|
|
1285.0000 -154.52491 -148.44196 6.08296 2.58334 -147.46663 866.53396
|
|
1290.0000 -153.27896 -145.92392 7.35503 2.60350 -147.14398 899.80985
|
|
1295.0000 -153.72095 -146.20499 7.51597 2.70897 -145.45656 941.84661
|
|
1300.0000 -154.85739 -146.18167 8.67572 2.64279 -146.51544 884.50214
|
|
1305.0000 -153.11000 -146.22725 6.88275 2.65270 -146.35685 896.17244
|
|
1310.0000 -153.19682 -144.91793 8.27889 2.69504 -145.67933 935.53342
|
|
1315.0000 -154.52174 -146.42434 8.09741 2.74680 -144.85127 988.65365
|
|
1320.0000 -154.31601 -147.23683 7.07918 2.67305 -146.03123 944.95826
|
|
1325.0000 -155.29966 -146.71695 8.58271 2.61409 -146.97459 907.82151
|
|
1330.0000 -155.70079 -147.57988 8.12091 2.63109 -146.70252 904.61632
|
|
1335.0000 -154.15353 -147.48761 6.66592 2.57544 -147.59292 874.26983
|
|
1340.0000 -153.44737 -145.34544 8.10193 2.66124 -146.22020 938.76317
|
|
1345.0000 -150.94127 -143.05679 7.88447 2.77484 -144.40264 1009.91183
|
|
1350.0000 -153.61676 -145.99189 7.62486 2.76054 -144.63132 1020.29896
|
|
1355.0000 -152.91132 -144.89554 8.01578 2.70379 -145.53942 913.58997
|
|
1360.0000 -152.35097 -145.61817 6.73279 2.74075 -144.94798 966.90513
|
|
1365.0000 -154.12715 -145.63113 8.49602 2.69507 -145.67884 937.44255
|
|
1370.0000 -155.06945 -147.55316 7.51630 2.69568 -145.66910 940.80506
|
|
1375.0000 -155.83948 -148.38822 7.45127 2.55549 -147.91213 868.56376
|
|
1380.0000 -156.07360 -149.89805 6.17555 2.45668 -149.49310 786.70251
|
|
1385.0000 -155.83303 -148.71738 7.11565 2.50148 -148.77638 819.91263
|
|
1390.0000 -156.27048 -148.99895 7.27153 2.50409 -148.73458 826.15144
|
|
1395.0000 -151.75564 -144.13365 7.62199 2.62731 -146.76302 920.07892
|
|
1400.0000 -151.64105 -143.40666 8.23440 2.79859 -144.02254 1009.16223
|
|
1405.0000 -153.15358 -145.34468 7.80891 2.75967 -144.64530 966.90398
|
|
1410.0000 -152.72559 -146.47316 6.25243 2.71519 -145.35695 916.12432
|
|
1415.0000 -155.35451 -146.98870 8.36580 2.62490 -146.80154 894.43019
|
|
1420.0000 -152.10477 -145.16458 6.94019 2.70424 -145.53209 952.79514
|
|
1425.0000 -154.07747 -145.83655 8.24092 2.71302 -145.39167 971.22097
|
|
1430.0000 -154.53400 -146.63307 7.90092 2.63933 -146.57067 921.50226
|
|
1435.0000 -154.17837 -147.35918 6.81919 2.61815 -146.90960 893.81888
|
|
1440.0000 -153.54411 -146.54122 7.00289 2.63582 -146.62690 906.22052
|
|
1445.0000 -152.90937 -145.62227 7.28710 2.69072 -145.74848 938.33780
|
|
1450.0000 -154.41009 -145.16656 9.24353 2.63256 -146.67898 908.43506
|
|
1455.0000 -152.90866 -144.21774 8.69092 2.75550 -144.71205 987.37282
|
|
1460.0000 -153.58753 -145.74654 7.84099 2.68195 -145.88872 942.17608
|
|
1465.0000 -155.91115 -148.50884 7.40231 2.59395 -147.29683 855.29424
|
|
1470.0000 -154.25808 -147.00488 7.25320 2.58309 -147.47053 866.04031
|
|
1475.0000 -153.57620 -146.73920 6.83700 2.59770 -147.23684 881.24859
|
|
1480.0000 -153.79458 -145.62676 8.16782 2.66964 -146.08573 904.38602
|
|
1485.0000 -155.31781 -146.99215 8.32565 2.64546 -146.47263 939.49677
|
|
1490.0000 -152.98206 -143.89150 9.09056 2.66630 -146.13928 947.89420
|
|
1495.0000 -153.13148 -145.25191 7.87958 2.81147 -143.81641 1036.96173
|
|
1500.0000 -152.47583 -143.74911 8.72673 2.77043 -144.47315 997.64062
|
|
MELTING PROCESS: loop number 7 T-loop= 1017.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1017.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -4.27456 1.01835 0.20938
|
|
force_rgl> df(natom) -2.12584 -1.59160 -0.05166
|
|
1505.0000 -151.40004 -143.91937 7.48067 2.76242 -144.60122 1012.47315
|
|
1510.0000 -152.81966 -143.50547 9.31419 2.81288 -143.79391 1026.23717
|
|
1515.0000 -151.79213 -143.19350 8.59863 2.86247 -143.00056 1069.60068
|
|
1520.0000 -152.24033 -143.38641 8.85392 2.86601 -142.94380 1091.35884
|
|
1525.0000 -153.87734 -145.31438 8.56296 2.79029 -144.15529 1026.52484
|
|
1530.0000 -152.16170 -144.97523 7.18647 2.69733 -145.64276 949.02352
|
|
1535.0000 -153.85717 -146.08646 7.77071 2.71951 -145.28787 965.96628
|
|
1540.0000 -152.41753 -145.37802 7.03950 2.72138 -145.25787 942.33281
|
|
1545.0000 -153.53521 -145.44442 8.09079 2.81794 -143.71300 1000.85530
|
|
1550.0000 -153.56174 -144.57458 8.98716 2.76458 -144.56671 980.05319
|
|
1555.0000 -152.93306 -144.61372 8.31934 2.72862 -145.14209 988.86392
|
|
1560.0000 -152.48186 -145.02627 7.45559 2.68282 -145.87486 931.68659
|
|
1565.0000 -152.69593 -144.54810 8.14783 2.78634 -144.21849 1011.45889
|
|
1570.0000 -152.79115 -144.18524 8.60591 2.76088 -144.62599 964.80907
|
|
1575.0000 -152.39397 -144.97428 7.41970 2.74430 -144.89120 959.59641
|
|
1580.0000 -152.59031 -144.19041 8.39989 2.72776 -145.15578 961.63052
|
|
1585.0000 -152.69905 -143.00122 9.69783 2.81215 -143.80565 1040.00161
|
|
1590.0000 -153.26303 -146.43304 6.82998 2.74844 -144.82488 995.83106
|
|
1595.0000 -151.40783 -142.52636 8.88147 2.76382 -144.57894 974.73685
|
|
1600.0000 -149.05046 -142.58370 6.46676 2.92902 -141.93569 1094.00789
|
|
1605.0000 -150.12728 -141.12431 9.00297 2.99926 -140.81192 1178.02203
|
|
1610.0000 -151.23520 -144.46109 6.77411 2.87149 -142.85611 1043.50430
|
|
1615.0000 -151.47289 -143.05081 8.42208 2.80725 -143.88401 1001.59436
|
|
1620.0000 -149.67117 -141.50216 8.16901 2.94635 -141.65845 1086.83602
|
|
1625.0000 -151.72092 -143.70195 8.01897 2.91037 -142.23411 1105.74808
|
|
1630.0000 -151.36969 -143.34778 8.02191 2.81707 -143.72684 999.37630
|
|
1635.0000 -154.11536 -145.26284 8.85253 2.84452 -143.28763 1016.54205
|
|
1640.0000 -152.25426 -144.36793 7.88632 2.73170 -145.09281 974.58512
|
|
1645.0000 -151.23050 -143.50287 7.72764 2.81406 -143.77497 1050.32047
|
|
1650.0000 -152.41830 -142.28486 10.13344 2.88295 -142.67272 1065.14900
|
|
1655.0000 -151.20948 -142.66624 8.54324 2.89029 -142.55539 1076.48360
|
|
1660.0000 -152.01675 -143.09558 8.92117 2.86731 -142.92299 1057.28325
|
|
1665.0000 -150.64644 -142.86632 7.78011 2.80482 -143.92283 1038.24447
|
|
1670.0000 -150.42258 -140.44857 9.97401 2.97970 -141.12484 1157.92824
|
|
1675.0000 -151.14545 -142.06009 9.08536 2.94652 -141.65575 1102.96562
|
|
1680.0000 -151.68549 -143.87608 7.80941 2.85547 -143.11241 1062.81566
|
|
1685.0000 -150.60429 -141.11508 9.48921 2.91032 -142.23495 1082.44294
|
|
1690.0000 -151.05912 -142.48924 8.56988 2.95335 -141.54632 1117.90594
|
|
1695.0000 -151.97631 -141.52023 10.45608 2.87168 -142.85315 1073.15078
|
|
1700.0000 -152.73851 -143.33241 9.40610 2.89871 -142.42064 1121.77063
|
|
1705.0000 -152.08714 -144.88696 7.20019 2.77008 -144.47873 975.36287
|
|
1710.0000 -152.32213 -144.57193 7.75020 2.77282 -144.43484 971.18206
|
|
1715.0000 -153.07059 -144.90652 8.16407 2.78275 -144.27593 1014.06165
|
|
1720.0000 -153.47763 -144.91621 8.56142 2.73253 -145.07951 987.49455
|
|
1725.0000 -153.71264 -144.61829 9.09435 2.78298 -144.27232 1008.99735
|
|
1730.0000 -153.18321 -145.17727 8.00593 2.76964 -144.48583 977.58497
|
|
1735.0000 -150.85560 -143.41271 7.44288 2.78886 -144.17828 984.99973
|
|
1740.0000 -151.72657 -142.38673 9.33984 2.89681 -142.45100 1065.13217
|
|
1745.0000 -149.91748 -141.03557 8.88192 2.93883 -141.77873 1105.27718
|
|
1750.0000 -151.16579 -143.41169 7.75410 2.92308 -142.03079 1110.66789
|
|
MELTING PROCESS: loop number 8 T-loop= 1117.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1117.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.27122 1.51483 -4.14434
|
|
force_rgl> df(natom) -0.13952 -2.07480 -2.79263
|
|
1755.0000 -152.23508 -142.72764 9.50744 2.89572 -142.46848 1081.89032
|
|
1760.0000 -151.78310 -143.31201 8.47109 2.76439 -144.56978 999.94072
|
|
1765.0000 -151.47891 -141.73846 9.74045 2.86475 -142.96393 1072.53225
|
|
1770.0000 -150.96777 -141.27419 9.69358 3.00962 -140.64612 1153.85464
|
|
1775.0000 -148.98083 -139.13059 9.85024 3.00016 -140.79741 1086.95312
|
|
1780.0000 -148.67371 -138.47664 10.19707 3.11351 -138.98384 1231.21715
|
|
1785.0000 -152.16986 -142.35319 9.81667 3.08357 -139.46289 1255.65886
|
|
1790.0000 -150.34244 -140.85419 9.48825 2.94013 -141.75786 1144.78216
|
|
1795.0000 -149.50147 -138.20188 11.29959 3.05352 -139.94365 1178.75642
|
|
1800.0000 -149.18100 -140.44323 8.73777 3.09543 -139.27318 1209.06865
|
|
1805.0000 -151.70187 -141.49631 10.20556 3.00476 -140.72388 1114.49467
|
|
1810.0000 -150.61926 -141.81688 8.80238 2.88231 -142.68312 1062.18542
|
|
1815.0000 -148.58145 -140.81904 7.76242 2.96511 -141.35818 1123.01796
|
|
1820.0000 -149.52332 -141.91678 7.60654 2.96204 -141.40734 1107.49925
|
|
1825.0000 -150.39432 -140.61663 9.77769 2.93278 -141.87547 1103.91556
|
|
1830.0000 -149.93765 -141.97468 7.96296 2.94765 -141.63767 1131.98660
|
|
1835.0000 -151.11085 -142.68493 8.42593 2.89000 -142.55997 1033.56273
|
|
1840.0000 -148.97829 -138.87375 10.10454 2.94194 -141.72901 1093.32401
|
|
1845.0000 -150.76937 -140.68241 10.08696 3.11497 -138.96047 1242.48423
|
|
1850.0000 -152.02646 -141.84276 10.18370 2.93248 -141.88032 1133.11650
|
|
1855.0000 -150.60402 -142.78550 7.81852 2.88162 -142.69407 1075.24398
|
|
1860.0000 -152.96541 -143.91803 9.04737 2.87783 -142.75464 1059.97967
|
|
1865.0000 -149.34476 -141.33952 8.00524 2.90442 -142.32931 1076.33907
|
|
1870.0000 -150.66141 -142.13246 8.52895 2.97475 -141.20405 1145.76853
|
|
1875.0000 -151.02422 -141.36725 9.65698 2.91884 -142.09852 1088.64649
|
|
1880.0000 -150.36468 -140.47561 9.88907 2.95732 -141.48294 1160.42520
|
|
1885.0000 -151.52094 -140.61643 10.90452 3.00952 -140.64763 1171.07450
|
|
1890.0000 -149.25627 -139.92400 9.33228 3.04150 -140.13605 1191.31909
|
|
1895.0000 -149.91083 -140.59266 9.31816 3.03715 -140.20562 1203.11782
|
|
1900.0000 -150.53868 -140.90923 9.62945 3.04145 -140.13685 1169.84373
|
|
1905.0000 -150.48055 -141.41781 9.06273 2.97659 -141.17464 1131.87415
|
|
1910.0000 -150.80332 -141.34640 9.45693 2.99504 -140.87939 1153.43577
|
|
1915.0000 -151.53130 -142.03400 9.49730 2.96338 -141.38594 1112.73168
|
|
1920.0000 -150.19660 -139.94584 10.25075 3.01450 -140.56794 1169.02901
|
|
1925.0000 -150.84542 -143.18493 7.66049 2.93903 -141.77553 1146.49210
|
|
1930.0000 -150.22337 -141.79100 8.43237 2.89978 -142.40350 1102.64100
|
|
1935.0000 -151.68029 -141.78600 9.89429 2.96077 -141.42761 1142.06442
|
|
1940.0000 -149.68005 -140.58050 9.09956 3.02032 -140.47488 1153.87254
|
|
1945.0000 -151.63771 -142.79135 8.84636 2.97029 -141.27543 1162.31505
|
|
1950.0000 -153.25522 -144.17762 9.07761 2.84051 -143.35181 1041.73951
|
|
1955.0000 -151.83217 -142.86275 8.96942 2.81519 -143.75700 1008.03435
|
|
1960.0000 -150.20738 -141.98750 8.21988 2.86841 -142.90549 1060.24898
|
|
1965.0000 -150.89846 -143.31362 7.58485 2.84239 -143.32168 1016.19810
|
|
1970.0000 -151.76393 -142.55328 9.21065 2.92840 -141.94554 1103.89373
|
|
1975.0000 -150.55994 -141.88071 8.67923 2.86543 -142.95306 1034.37750
|
|
1980.0000 -150.48959 -141.57931 8.91028 2.96339 -141.38582 1131.07235
|
|
1985.0000 -151.68383 -141.64485 10.03898 2.90031 -142.39508 1021.07170
|
|
1990.0000 -149.30178 -140.63701 8.66477 2.92679 -141.97142 1095.47710
|
|
1995.0000 -150.68274 -140.99563 9.68711 3.00525 -140.71603 1165.78781
|
|
2000.0000 -150.99242 -141.52616 9.46627 2.94888 -141.61796 1118.78375
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 11.6738545 [s].
|
|
main_MD> Deallocating global variables
|