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_52.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 = 52 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: 52 5200
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main_MD> Size of nv and nvoiz: 52 5200
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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 = 52
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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> 9.4287840489493777E-002 9.8502106805044537E-002 -6.4802820062136196E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32636333424502706 0.34044589811077564 0.31123593380385911 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9651016342173929E-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) -1.05537 -0.88603 -1.46442
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force_rgl> df(natom) -0.49844 0.91957 0.00326
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preparo> THERMALIZATION PROCESS AT 336.38288217611023
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -127.50144650608524 3.0921213944007135 -130.59356790048597 3.9949593001030117E-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= 435.00000000000000
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main_MD> interactions number 1 at Temperature= 435.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.74338 2.35139 -0.54210
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force_rgl> df(natom) -0.14546 0.28769 0.29587
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5.0000 -130.72216 -127.51547 3.20669 1.87371 -127.29616 436.27473
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10.0000 -130.52516 -127.24611 3.27905 1.86963 -127.35300 415.60127
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15.0000 -129.47635 -126.87339 2.60296 1.88719 -127.10835 437.78419
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20.0000 -130.09396 -127.03087 3.06309 1.89698 -126.97195 449.11385
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25.0000 -129.35650 -126.60277 2.75373 1.88738 -127.10570 415.84855
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30.0000 -129.68376 -126.82023 2.86353 1.91885 -126.66732 464.18251
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35.0000 -129.12670 -125.96512 3.16158 1.92551 -126.57448 464.23775
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40.0000 -129.09583 -125.94932 3.14650 1.97451 -125.89180 538.17868
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45.0000 -129.81560 -126.27738 3.53822 1.93689 -126.41595 477.41798
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50.0000 -129.86333 -127.36726 2.49607 1.90528 -126.85634 456.49841
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55.0000 -130.40324 -126.60560 3.79763 1.88988 -127.07091 444.92082
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60.0000 -130.35210 -127.41418 2.93792 1.87159 -127.32574 436.21027
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65.0000 -131.12911 -128.54597 2.58314 1.83128 -127.88731 400.97990
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70.0000 -130.96061 -127.73476 3.22585 1.81795 -128.07298 375.35238
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75.0000 -130.16859 -126.90094 3.26765 1.86377 -127.43465 412.85460
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80.0000 -129.64232 -126.46370 3.17863 1.91559 -126.71263 469.34462
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85.0000 -129.00941 -126.26866 2.74075 1.92550 -126.57464 452.87668
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90.0000 -130.47246 -127.91408 2.55838 1.89837 -126.95257 444.25093
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95.0000 -130.48649 -128.23456 2.25193 1.82315 -128.00058 380.18890
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100.0000 -130.18881 -127.28822 2.90060 1.85915 -127.49899 409.09689
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105.0000 -129.71820 -126.53322 3.18498 1.92034 -126.64649 473.37188
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110.0000 -130.50761 -127.57907 2.92854 1.89599 -126.98573 459.58235
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115.0000 -130.41130 -127.65319 2.75810 1.84688 -127.66996 407.69322
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120.0000 -130.49534 -127.41290 3.08243 1.84893 -127.64142 410.57840
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125.0000 -130.52491 -127.76285 2.76206 1.82690 -127.94832 389.90005
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130.0000 -129.36863 -126.48355 2.88509 1.87219 -127.31726 430.53923
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135.0000 -129.83893 -126.79762 3.04131 1.90339 -126.88270 457.09054
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140.0000 -129.74820 -126.67528 3.07293 1.90750 -126.82533 456.27188
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145.0000 -130.70266 -127.01460 3.68805 1.91878 -126.66830 466.47193
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150.0000 -129.82437 -126.54278 3.28159 1.92941 -126.52009 478.81411
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155.0000 -130.12743 -127.63813 2.48930 1.88695 -127.11170 453.51168
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160.0000 -130.86938 -128.06432 2.80506 1.84053 -127.75847 398.65722
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165.0000 -130.57838 -127.96656 2.61182 1.83046 -127.89868 391.59655
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170.0000 -130.12087 -127.31993 2.80094 1.85177 -127.60177 416.59031
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175.0000 -129.49693 -125.92301 3.57393 1.93754 -126.40694 480.23072
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180.0000 -129.68266 -126.10281 3.57985 1.98392 -125.76077 511.51710
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185.0000 -130.08973 -127.36702 2.72271 1.91903 -126.66481 471.80801
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190.0000 -129.66111 -126.88643 2.77468 1.89269 -127.03177 448.63819
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195.0000 -129.77506 -126.69421 3.08085 1.90036 -126.92493 448.53582
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200.0000 -129.91376 -126.53818 3.37558 1.90544 -126.85411 455.81731
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205.0000 -129.83071 -127.29246 2.53825 1.90137 -126.91075 459.72991
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210.0000 -129.93107 -126.98905 2.94203 1.87458 -127.28403 417.19199
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215.0000 -129.50681 -126.39964 3.10717 1.90686 -126.83438 453.66130
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220.0000 -129.47258 -126.52899 2.94359 1.92945 -126.51959 478.74066
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225.0000 -129.74773 -126.86093 2.88680 1.89975 -126.93340 449.79312
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230.0000 -130.14387 -127.26546 2.87841 1.88657 -127.11695 442.23252
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235.0000 -130.14341 -127.14322 3.00019 1.88885 -127.08516 431.96278
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240.0000 -129.94940 -127.29865 2.65075 1.89160 -127.04690 437.70641
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245.0000 -129.89613 -126.38455 3.51158 1.89919 -126.94122 458.61302
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250.0000 -130.61718 -127.71483 2.90235 1.88066 -127.19927 437.24925
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MELTING PROCESS: loop number 2 T-loop= 535.00000000000000
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main_MD> interactions number 2 at Temperature= 535.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -3.34162 -2.89032 -1.87794
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force_rgl> df(natom) 0.40687 -2.05983 -0.21616
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255.0000 -129.72481 -126.46213 3.26268 1.89951 -126.93677 455.43070
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260.0000 -129.32333 -126.02085 3.30248 1.96093 -126.08099 472.91083
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265.0000 -129.24161 -125.95741 3.28419 1.98749 -125.71100 484.93611
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270.0000 -129.11701 -126.15815 2.95887 1.96627 -126.00668 460.04229
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275.0000 -128.81446 -126.22625 2.58821 1.98720 -125.71505 468.02689
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280.0000 -128.09035 -124.98140 3.10895 2.00329 -125.49082 493.86731
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285.0000 -128.54935 -125.06706 3.48230 2.02319 -125.21359 488.66213
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290.0000 -128.88580 -124.56543 4.32037 2.04888 -124.85570 525.66354
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295.0000 -129.19196 -125.46692 3.72504 2.03718 -125.01874 521.23998
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300.0000 -129.07235 -124.92046 4.15190 2.03057 -125.11077 530.38801
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305.0000 -129.11261 -124.68801 4.42460 2.05940 -124.70917 543.53645
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310.0000 -129.33824 -125.77062 3.56762 2.03540 -125.04353 526.72424
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315.0000 -128.56515 -125.33871 3.22644 2.01314 -125.35371 508.87653
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320.0000 -128.17612 -124.52584 3.65028 2.05874 -124.71838 543.04082
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325.0000 -128.84055 -124.74436 4.09619 2.02478 -125.19148 509.31040
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330.0000 -128.27363 -125.20475 3.06888 2.02127 -125.24036 503.17220
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335.0000 -128.91528 -125.05802 3.85725 2.04470 -124.91396 540.60095
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340.0000 -128.40833 -125.09911 3.30922 2.01596 -125.31431 525.80944
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345.0000 -128.50425 -124.79296 3.71129 2.07879 -124.43907 551.49552
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350.0000 -128.34852 -125.30280 3.04572 2.03016 -125.11649 500.20629
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355.0000 -128.46030 -125.23746 3.22285 2.04656 -124.88807 510.13910
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360.0000 -128.72161 -124.52716 4.19445 2.05239 -124.80685 523.02615
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365.0000 -128.56184 -124.71392 3.84792 2.10414 -124.08582 588.18795
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370.0000 -127.85596 -124.84850 3.00746 2.03275 -125.08048 528.96214
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375.0000 -128.61528 -125.35012 3.26515 2.01970 -125.26221 506.11966
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380.0000 -128.30610 -124.87010 3.43600 2.04110 -124.96413 526.90929
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385.0000 -127.97297 -124.33264 3.64033 2.03677 -125.02450 496.60529
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390.0000 -128.96082 -125.50594 3.45488 2.06031 -124.69657 533.90077
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395.0000 -129.34224 -125.41765 3.92460 1.99605 -125.59169 496.38475
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400.0000 -129.78312 -127.05550 2.72762 1.98980 -125.67889 502.37691
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405.0000 -129.40004 -125.65652 3.74353 1.94112 -126.35697 457.78051
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410.0000 -127.74256 -124.86241 2.88015 2.02206 -125.22936 514.73984
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415.0000 -127.87589 -124.24426 3.63163 2.06584 -124.61944 539.19746
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420.0000 -128.06353 -124.28829 3.77524 2.10555 -124.06627 561.53706
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425.0000 -128.47649 -125.03360 3.44289 2.03236 -125.08591 546.39302
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430.0000 -128.39749 -124.86605 3.53143 2.03148 -125.09817 513.85457
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435.0000 -127.77118 -123.66317 4.10801 2.09834 -124.16675 576.46025
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440.0000 -128.32327 -124.21433 4.10894 2.11752 -123.89943 601.36987
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445.0000 -127.45357 -123.63954 3.81403 2.12049 -123.85806 586.05539
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450.0000 -127.22983 -123.26235 3.96749 2.16433 -123.24730 632.40819
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455.0000 -127.21131 -123.56383 3.64748 2.12080 -123.85377 560.76936
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460.0000 -127.96939 -124.02945 3.93993 2.15287 -123.40697 608.68619
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465.0000 -128.45938 -124.84628 3.61311 2.07851 -124.44288 551.21211
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470.0000 -128.09073 -124.51972 3.57101 2.05430 -124.78022 541.99829
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475.0000 -129.14506 -125.21561 3.92944 2.05814 -124.72673 551.69774
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480.0000 -128.53058 -124.88879 3.64180 2.03684 -125.02346 516.88131
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485.0000 -128.56662 -125.42094 3.14568 2.00393 -125.48201 502.84200
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490.0000 -127.73474 -124.25716 3.47758 2.05247 -124.80569 567.93112
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495.0000 -127.87483 -124.82480 3.05004 2.04768 -124.87250 533.84105
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500.0000 -128.99521 -125.77781 3.21740 2.00328 -125.49109 494.46648
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MELTING PROCESS: loop number 3 T-loop= 635.00000000000000
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main_MD> interactions number 3 at Temperature= 635.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.52137 -1.96783 3.39121
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force_rgl> df(natom) -0.16645 0.05778 2.45800
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505.0000 -128.11079 -124.31990 3.79090 2.05192 -124.81337 548.62387
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510.0000 -127.50532 -123.63737 3.86795 2.10807 -124.03114 575.43375
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515.0000 -127.05634 -122.50577 4.55057 2.19152 -122.86858 651.77480
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520.0000 -127.47726 -121.89308 5.58418 2.25101 -122.03971 706.39366
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525.0000 -126.83967 -121.94456 4.89511 2.22783 -122.36265 681.72120
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530.0000 -126.80404 -122.58376 4.22028 2.22188 -122.44558 675.27730
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535.0000 -128.91840 -124.42018 4.49822 2.16498 -123.23830 660.18112
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540.0000 -128.01273 -123.85483 4.15790 2.09715 -124.18322 608.25652
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545.0000 -127.08285 -122.93930 4.14355 2.16554 -123.23048 639.28546
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550.0000 -126.84093 -122.99101 3.84991 2.15307 -123.40424 615.19430
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555.0000 -127.90407 -122.99465 4.90942 2.17307 -123.12556 616.53702
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560.0000 -127.32685 -122.95004 4.37681 2.22162 -122.44913 670.07646
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565.0000 -127.20121 -123.02930 4.17191 2.17953 -123.03554 623.22313
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570.0000 -127.81289 -123.62335 4.18954 2.19116 -122.87352 619.87800
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575.0000 -128.11622 -123.64302 4.47320 2.11967 -123.86948 579.71856
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580.0000 -128.12308 -124.16630 3.95679 2.09281 -124.24376 561.38731
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585.0000 -127.77105 -123.16550 4.60556 2.14461 -123.52213 594.91953
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590.0000 -127.32604 -123.00231 4.32373 2.17631 -123.08037 638.19051
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595.0000 -127.68638 -123.23629 4.45010 2.15109 -123.43183 601.67650
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600.0000 -127.84345 -123.04429 4.79915 2.14091 -123.57357 611.24029
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605.0000 -125.98164 -121.51431 4.46733 2.23153 -122.31112 694.11890
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610.0000 -126.63896 -121.00153 5.63744 2.30010 -121.35582 736.87383
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615.0000 -126.42853 -121.85348 4.57505 2.29022 -121.49344 740.30002
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620.0000 -126.41473 -121.73372 4.68101 2.26743 -121.81100 686.80719
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625.0000 -126.86024 -123.06916 3.79108 2.23046 -122.32609 668.92775
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630.0000 -127.27043 -122.53222 4.73821 2.21458 -122.54728 641.62389
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635.0000 -126.66163 -122.42956 4.23207 2.19576 -122.80949 636.39536
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640.0000 -127.82641 -123.16560 4.66081 2.18001 -123.02888 630.48826
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645.0000 -127.83015 -123.05552 4.77464 2.16425 -123.24841 599.31895
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650.0000 -127.82764 -123.58352 4.24412 2.15313 -123.40337 590.20440
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655.0000 -127.00392 -123.53115 3.47277 2.12681 -123.77005 569.30413
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660.0000 -127.03949 -122.81447 4.22502 2.16484 -123.24022 638.35885
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665.0000 -126.44495 -122.02625 4.41870 2.21247 -122.57672 625.13685
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670.0000 -127.19009 -122.90562 4.28447 2.23085 -122.32058 676.52693
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675.0000 -126.83342 -122.68744 4.14599 2.15885 -123.32371 619.99005
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680.0000 -126.65066 -121.64233 5.00834 2.21426 -122.55179 677.13485
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685.0000 -126.87365 -122.62838 4.24528 2.29252 -121.46140 713.89704
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690.0000 -126.09915 -121.30872 4.79043 2.31178 -121.19305 736.63649
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695.0000 -127.13376 -122.64431 4.48945 2.25672 -121.96021 683.58066
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700.0000 -126.75729 -122.31024 4.44705 2.24999 -122.05390 699.13948
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705.0000 -126.00935 -122.38565 3.62369 2.20328 -122.70476 648.82185
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710.0000 -126.45645 -122.90622 3.55024 2.20568 -122.67124 661.91881
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715.0000 -126.89017 -122.86954 4.02064 2.15868 -123.32600 623.80751
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720.0000 -127.37229 -122.84549 4.52680 2.15196 -123.41968 630.74720
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725.0000 -128.20957 -123.88348 4.32609 2.16762 -123.20149 631.30913
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730.0000 -127.95417 -124.04319 3.91098 2.14021 -123.58338 590.74732
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735.0000 -127.40089 -123.39058 4.01031 2.12996 -123.72623 606.64174
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740.0000 -128.04672 -124.21898 3.82775 2.14895 -123.46162 604.54257
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745.0000 -127.88308 -123.48856 4.39453 2.12242 -123.83117 560.31246
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750.0000 -126.83153 -122.83454 3.99699 2.17503 -123.09830 615.08137
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MELTING PROCESS: loop number 4 T-loop= 735.00000000000000
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main_MD> interactions number 4 at Temperature= 735.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.26431 0.76435 -1.53670
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force_rgl> df(natom) 0.85218 0.33757 -1.24193
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755.0000 -126.59418 -123.09594 3.49824 2.21560 -122.53310 652.16613
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760.0000 -126.19437 -121.25376 4.94060 2.22604 -122.38758 670.04166
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765.0000 -126.46149 -121.42593 5.03556 2.30660 -121.26535 733.09973
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770.0000 -125.74450 -120.84129 4.90321 2.31504 -121.14775 743.98122
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775.0000 -126.24104 -122.05189 4.18915 2.28048 -121.62912 702.75729
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780.0000 -125.82899 -120.65709 5.17190 2.27967 -121.64049 708.04926
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785.0000 -125.21208 -120.75916 4.45292 2.32484 -121.01112 754.36986
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790.0000 -125.62049 -120.15215 5.46834 2.34396 -120.74474 774.89712
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795.0000 -125.55945 -120.01536 5.54409 2.38872 -120.12117 798.03555
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800.0000 -125.78458 -121.15631 4.62827 2.36472 -120.45552 777.03395
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805.0000 -125.81508 -121.28564 4.52944 2.31814 -121.10445 712.82742
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810.0000 -126.65626 -122.12109 4.53517 2.27426 -121.71586 719.27011
|
|
815.0000 -126.67231 -122.92856 3.74375 2.24981 -122.05639 690.89543
|
|
820.0000 -126.55273 -122.11474 4.43799 2.22338 -122.42462 676.90417
|
|
825.0000 -125.80421 -121.04539 4.75882 2.27157 -121.75332 738.91801
|
|
830.0000 -126.07756 -121.49149 4.58607 2.34233 -120.76750 770.11118
|
|
835.0000 -126.55186 -121.87307 4.67879 2.27889 -121.65129 674.82826
|
|
840.0000 -125.14881 -120.09177 5.05704 2.32128 -121.06080 753.39386
|
|
845.0000 -124.94644 -120.42901 4.51743 2.37583 -120.30086 791.97983
|
|
850.0000 -126.72116 -121.76280 4.95836 2.33751 -120.83469 747.54236
|
|
855.0000 -126.83826 -120.93927 5.89899 2.31914 -121.09060 750.43822
|
|
860.0000 -125.93088 -121.82132 4.10956 2.34657 -120.70850 737.19292
|
|
865.0000 -125.85782 -121.46198 4.39584 2.30108 -121.34217 698.00124
|
|
870.0000 -126.22334 -121.62742 4.59592 2.29216 -121.46649 708.74704
|
|
875.0000 -125.66009 -119.66661 5.99348 2.33348 -120.89084 756.37935
|
|
880.0000 -125.74758 -121.50263 4.24495 2.35110 -120.64534 759.28109
|
|
885.0000 -126.32095 -122.75351 3.56744 2.23313 -122.28883 651.56749
|
|
890.0000 -125.71383 -121.03645 4.67738 2.24017 -122.19081 650.82445
|
|
895.0000 -125.38977 -120.38326 5.00651 2.36263 -120.48467 751.95909
|
|
900.0000 -125.98173 -121.28435 4.69738 2.35666 -120.56791 747.42257
|
|
905.0000 -126.14756 -121.47649 4.67107 2.31412 -121.16048 736.51518
|
|
910.0000 -125.63461 -120.64103 4.99358 2.31465 -121.15320 713.41100
|
|
915.0000 -124.61721 -119.36677 5.25044 2.37320 -120.33747 742.85444
|
|
920.0000 -125.23117 -119.18725 6.04392 2.41380 -119.77178 803.29610
|
|
925.0000 -125.48718 -120.73458 4.75260 2.35802 -120.54885 738.10883
|
|
930.0000 -125.86930 -120.41112 5.45818 2.35035 -120.65572 755.14154
|
|
935.0000 -125.45378 -119.59670 5.85709 2.36042 -120.51545 781.33255
|
|
940.0000 -125.89943 -121.59210 4.30734 2.30315 -121.31329 745.36765
|
|
945.0000 -126.26137 -120.86648 5.39489 2.31564 -121.13932 741.07703
|
|
950.0000 -126.61874 -121.72181 4.89693 2.29526 -121.42324 724.67749
|
|
955.0000 -126.73185 -121.88747 4.84438 2.26334 -121.86799 716.21825
|
|
960.0000 -126.42649 -121.22222 5.20427 2.30948 -121.22520 739.80966
|
|
965.0000 -126.38630 -121.76964 4.61666 2.26771 -121.80701 706.80413
|
|
970.0000 -124.86583 -119.58692 5.27891 2.32095 -121.06530 732.07311
|
|
975.0000 -126.08677 -120.49143 5.59534 2.41333 -119.77830 769.46111
|
|
980.0000 -125.94423 -121.06982 4.87442 2.31707 -121.11938 747.93594
|
|
985.0000 -125.92331 -120.37621 5.54710 2.30665 -121.26461 769.46888
|
|
990.0000 -125.81459 -121.49111 4.32348 2.32526 -121.00528 745.94488
|
|
995.0000 -126.86290 -121.56268 5.30022 2.28368 -121.58464 729.35408
|
|
1000.0000 -126.19905 -120.76668 5.43237 2.33162 -120.91673 759.47443
|
|
MELTING PROCESS: loop number 5 T-loop= 835.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 835.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.26702 -3.44477 1.39144
|
|
force_rgl> df(natom) -0.54040 -0.34167 -0.11288
|
|
1005.0000 -125.36292 -120.02837 5.33455 2.36577 -120.44088 746.09779
|
|
1010.0000 -124.47825 -118.85645 5.62181 2.43272 -119.50823 817.08939
|
|
1015.0000 -123.96612 -117.31993 6.64619 2.50267 -118.53368 833.85194
|
|
1020.0000 -123.96919 -118.22068 5.74852 2.53462 -118.08856 885.03567
|
|
1025.0000 -125.03000 -118.73331 6.29670 2.48723 -118.74883 861.64069
|
|
1030.0000 -125.39250 -119.86467 5.52783 2.47727 -118.88763 854.83008
|
|
1035.0000 -126.20477 -121.45132 4.75345 2.34986 -120.66257 742.94672
|
|
1040.0000 -125.31516 -121.13137 4.18379 2.29295 -121.45541 723.58932
|
|
1045.0000 -124.19850 -119.33726 4.86124 2.37362 -120.33164 763.11747
|
|
1050.0000 -125.98651 -120.36225 5.62426 2.38978 -120.10641 797.62091
|
|
1055.0000 -123.52655 -118.41085 5.11570 2.44504 -119.33656 831.99265
|
|
1060.0000 -124.74090 -118.14275 6.59815 2.42268 -119.64804 836.40752
|
|
1065.0000 -124.32229 -118.43632 5.88597 2.49065 -118.70121 862.06294
|
|
1070.0000 -124.24435 -118.27301 5.97134 2.52332 -118.24601 906.81889
|
|
1075.0000 -124.25600 -118.91388 5.34212 2.47625 -118.90182 851.09915
|
|
1080.0000 -125.26598 -119.31995 5.94603 2.45415 -119.20966 832.05439
|
|
1085.0000 -125.50341 -120.30408 5.19933 2.41515 -119.75300 820.84509
|
|
1090.0000 -125.53091 -118.67904 6.85187 2.48353 -118.80033 854.67231
|
|
1095.0000 -124.01057 -118.27217 5.73840 2.51765 -118.32495 877.01003
|
|
1100.0000 -124.24819 -117.46809 6.78009 2.51799 -118.32024 882.43093
|
|
1105.0000 -124.59449 -118.30518 6.28931 2.59410 -117.25994 913.25216
|
|
1110.0000 -123.48963 -118.10742 5.38222 2.51110 -118.41628 904.34296
|
|
1115.0000 -125.09001 -118.75312 6.33689 2.49491 -118.64183 889.79030
|
|
1120.0000 -126.23564 -122.01312 4.22252 2.32509 -121.00770 743.46524
|
|
1125.0000 -126.41385 -122.17283 4.24102 2.30195 -121.33004 733.83039
|
|
1130.0000 -125.34248 -120.67693 4.66555 2.33056 -120.93151 759.26350
|
|
1135.0000 -125.18894 -119.87719 5.31175 2.33464 -120.87470 734.42242
|
|
1140.0000 -125.62582 -120.05072 5.57509 2.38111 -120.22720 793.08501
|
|
1145.0000 -124.40369 -119.89912 4.50457 2.39149 -120.08268 788.93533
|
|
1150.0000 -125.68396 -120.17990 5.50406 2.40138 -119.94489 814.79290
|
|
1155.0000 -126.44450 -120.35357 6.09094 2.43126 -119.52857 838.43285
|
|
1160.0000 -124.83972 -119.21888 5.62084 2.46506 -119.05765 847.98398
|
|
1165.0000 -124.76369 -119.42691 5.33677 2.46796 -119.01730 867.13774
|
|
1170.0000 -123.47317 -117.45344 6.01973 2.52324 -118.24714 884.39992
|
|
1175.0000 -123.85850 -117.24676 6.61174 2.56211 -117.70559 925.18042
|
|
1180.0000 -123.88914 -118.30191 5.58724 2.50384 -118.51740 861.07302
|
|
1185.0000 -125.71299 -120.50550 5.20749 2.51457 -118.36793 891.58250
|
|
1190.0000 -126.64180 -122.38856 4.25323 2.28185 -121.61011 712.44876
|
|
1195.0000 -125.38900 -120.06947 5.31953 2.28934 -121.50576 691.78425
|
|
1200.0000 -124.68797 -118.80334 5.88464 2.43832 -119.43021 835.28462
|
|
1205.0000 -124.87440 -116.99110 7.88330 2.47145 -118.96866 871.32934
|
|
1210.0000 -121.53216 -116.06695 5.46521 2.64401 -116.56462 954.74366
|
|
1215.0000 -123.31742 -116.28876 7.02867 2.63199 -116.73213 968.28679
|
|
1220.0000 -123.31567 -117.71949 5.59618 2.55826 -117.75924 927.52468
|
|
1225.0000 -124.59083 -117.72793 6.86290 2.58824 -117.34161 902.27296
|
|
1230.0000 -125.08957 -120.52573 4.56385 2.38091 -120.23007 766.68703
|
|
1235.0000 -124.98815 -120.32217 4.66597 2.32398 -121.02315 722.25359
|
|
1240.0000 -125.20054 -120.23508 4.96546 2.39205 -120.07476 791.92039
|
|
1245.0000 -125.34352 -119.44882 5.89470 2.41552 -119.74784 826.28256
|
|
1250.0000 -124.32015 -119.13002 5.19013 2.47624 -118.90193 853.64551
|
|
MELTING PROCESS: loop number 6 T-loop= 935.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 935.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.42802 3.08402 2.31851
|
|
force_rgl> df(natom) 4.94145 -5.69027 2.16162
|
|
1255.0000 -124.06219 -117.25494 6.80725 2.53737 -118.05021 896.80643
|
|
1260.0000 -125.10918 -117.59859 7.51059 2.61214 -117.00866 974.26581
|
|
1265.0000 -124.10703 -117.48960 6.61743 2.57225 -117.56435 924.99132
|
|
1270.0000 -123.88215 -117.28596 6.59619 2.55617 -117.78834 877.31299
|
|
1275.0000 -123.68735 -118.46615 5.22120 2.56267 -117.69779 904.99136
|
|
1280.0000 -123.22955 -116.36792 6.86163 2.58983 -117.31943 902.77197
|
|
1285.0000 -123.25689 -115.29095 7.96594 2.71141 -115.62562 1022.38994
|
|
1290.0000 -122.03423 -115.75090 6.28332 2.65706 -116.38286 986.20584
|
|
1295.0000 -122.71789 -117.02313 5.69475 2.63500 -116.69014 963.04436
|
|
1300.0000 -125.12724 -118.91637 6.21088 2.59613 -117.23171 957.08396
|
|
1305.0000 -123.82717 -117.80851 6.01866 2.52734 -118.19007 885.31680
|
|
1310.0000 -124.21473 -118.31723 5.89750 2.53870 -118.03170 913.38209
|
|
1315.0000 -123.06905 -115.73611 7.33294 2.62784 -116.78995 938.82533
|
|
1320.0000 -125.67249 -118.51418 7.15831 2.56465 -117.67019 935.33700
|
|
1325.0000 -123.07232 -117.13036 5.94196 2.57415 -117.53790 942.98836
|
|
1330.0000 -122.94492 -116.01457 6.93035 2.64753 -116.51552 964.46610
|
|
1335.0000 -123.30495 -117.54702 5.75793 2.61974 -116.90272 945.21418
|
|
1340.0000 -124.29215 -118.47019 5.82196 2.54208 -117.98473 910.93829
|
|
1345.0000 -123.68810 -117.39618 6.29192 2.59533 -117.24274 951.70473
|
|
1350.0000 -121.80569 -115.44908 6.35661 2.62873 -116.77750 988.28713
|
|
1355.0000 -122.41997 -115.56998 6.84998 2.64909 -116.49382 972.17858
|
|
1360.0000 -124.43341 -116.91672 7.51669 2.63485 -116.69226 959.54178
|
|
1365.0000 -123.46484 -117.93175 5.53308 2.58954 -117.32340 915.90246
|
|
1370.0000 -125.17556 -118.78314 6.39242 2.51773 -118.32385 885.79041
|
|
1375.0000 -124.96865 -118.70678 6.26188 2.49532 -118.63608 893.79104
|
|
1380.0000 -122.92250 -116.00332 6.91918 2.58087 -117.44421 946.44915
|
|
1385.0000 -123.19479 -116.97097 6.22381 2.67538 -116.12751 996.13560
|
|
1390.0000 -123.99962 -117.33313 6.66649 2.56868 -117.61412 904.33093
|
|
1395.0000 -123.47636 -116.59606 6.88030 2.67078 -116.19169 1006.95195
|
|
1400.0000 -124.34963 -117.18735 7.16229 2.66605 -116.25761 1003.47280
|
|
1405.0000 -125.28358 -120.07940 5.20419 2.53751 -118.04831 910.90282
|
|
1410.0000 -125.16357 -119.69516 5.46841 2.45544 -119.19166 841.08943
|
|
1415.0000 -123.70860 -117.97957 5.72903 2.49424 -118.65110 858.45350
|
|
1420.0000 -124.57241 -118.01042 6.56199 2.57767 -117.48878 939.99741
|
|
1425.0000 -124.91674 -118.79028 6.12646 2.52711 -118.19316 902.81569
|
|
1430.0000 -125.14631 -118.19073 6.95558 2.50214 -118.54110 857.35958
|
|
1435.0000 -124.05928 -118.41508 5.64421 2.56069 -117.72542 902.99475
|
|
1440.0000 -122.99271 -116.81118 6.18153 2.57404 -117.53938 938.85714
|
|
1445.0000 -125.17041 -119.63805 5.53236 2.55033 -117.86974 887.38237
|
|
1450.0000 -125.70064 -119.28088 6.41976 2.44311 -119.36343 815.15830
|
|
1455.0000 -125.81462 -120.44210 5.37251 2.43344 -119.49820 844.54432
|
|
1460.0000 -124.51873 -119.45072 5.06801 2.42910 -119.55870 829.29343
|
|
1465.0000 -123.63124 -116.68641 6.94482 2.50448 -118.50851 893.61807
|
|
1470.0000 -123.13666 -116.34766 6.78899 2.65102 -116.46693 996.25544
|
|
1475.0000 -123.56572 -117.18933 6.37640 2.63673 -116.66609 1019.58721
|
|
1480.0000 -122.17250 -116.75563 5.41687 2.62725 -116.79816 959.27050
|
|
1485.0000 -121.60587 -115.98731 5.61857 2.69197 -115.89646 993.14700
|
|
1490.0000 -124.28686 -117.21249 7.07437 2.64346 -116.57233 998.42301
|
|
1495.0000 -123.57764 -116.42590 7.15174 2.61911 -116.91148 966.37866
|
|
1500.0000 -123.09595 -116.58598 6.50998 2.69221 -115.89303 1007.38012
|
|
MELTING PROCESS: loop number 7 T-loop= 1035.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1035.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.18406 -2.60212 0.29886
|
|
force_rgl> df(natom) -0.70893 2.54892 -0.74180
|
|
1505.0000 -122.67850 -113.62754 9.05096 2.71593 -115.56260 1027.72613
|
|
1510.0000 -122.10483 -114.16870 7.93613 2.85997 -113.55592 1160.92908
|
|
1515.0000 -121.72071 -113.97410 7.74661 2.85449 -113.63221 1134.62962
|
|
1520.0000 -122.76205 -115.91233 6.84972 2.79833 -114.41464 1138.98633
|
|
1525.0000 -121.60583 -114.87595 6.72989 2.69805 -115.81171 994.25366
|
|
1530.0000 -123.30176 -116.48801 6.81375 2.66326 -116.29635 983.10172
|
|
1535.0000 -123.32051 -115.93101 7.38951 2.64803 -116.50857 967.31367
|
|
1540.0000 -121.91622 -114.93587 6.98035 2.66996 -116.20303 1029.11415
|
|
1545.0000 -121.45787 -113.49372 7.96415 2.74812 -115.11420 1069.66150
|
|
1550.0000 -123.65686 -117.44113 6.21573 2.67267 -116.16529 995.94686
|
|
1555.0000 -122.32918 -115.25710 7.07208 2.67731 -116.10064 1024.45535
|
|
1560.0000 -122.92493 -115.80302 7.12192 2.63561 -116.68169 977.06161
|
|
1565.0000 -122.38462 -115.33253 7.05209 2.67849 -116.08429 989.34525
|
|
1570.0000 -123.58005 -117.05113 6.52892 2.72332 -115.45972 1052.80762
|
|
1575.0000 -123.65176 -117.32825 6.32351 2.61917 -116.91071 926.69237
|
|
1580.0000 -126.22266 -118.94892 7.27374 2.56766 -117.62828 898.83189
|
|
1585.0000 -124.67694 -118.18798 6.48896 2.48516 -118.77761 854.41420
|
|
1590.0000 -122.96412 -116.45336 6.51076 2.61119 -117.02184 935.37521
|
|
1595.0000 -123.69098 -116.42181 7.26917 2.62519 -116.82686 985.55466
|
|
1600.0000 -124.62443 -117.86782 6.75660 2.61489 -116.97025 975.54436
|
|
1605.0000 -122.79503 -116.71764 6.07739 2.57508 -117.52486 941.70138
|
|
1610.0000 -122.27917 -116.39189 5.88728 2.63724 -116.65886 983.97646
|
|
1615.0000 -123.77024 -116.64556 7.12468 2.66494 -116.27304 981.45110
|
|
1620.0000 -121.92734 -113.98554 7.94180 2.73552 -115.28968 1045.97057
|
|
1625.0000 -123.54640 -118.07554 5.47087 2.75532 -115.01385 1097.91910
|
|
1630.0000 -123.91209 -116.84863 7.06347 2.60702 -117.07992 963.93934
|
|
1635.0000 -123.04931 -116.17377 6.87554 2.66686 -116.24625 990.94421
|
|
1640.0000 -123.32519 -116.19501 7.13018 2.68055 -116.05553 1012.16980
|
|
1645.0000 -121.90507 -114.84171 7.06336 2.72171 -115.48210 1005.39829
|
|
1650.0000 -121.01273 -113.97170 7.04103 2.77470 -114.74393 1061.21424
|
|
1655.0000 -123.65884 -116.07086 7.58798 2.78643 -114.58042 1071.11288
|
|
1660.0000 -123.05692 -116.49147 6.56545 2.68615 -115.97749 1005.66052
|
|
1665.0000 -122.30013 -115.77889 6.52124 2.63839 -116.64293 939.76148
|
|
1670.0000 -121.57562 -115.77804 5.79758 2.69126 -115.90628 1006.85298
|
|
1675.0000 -121.88791 -115.84517 6.04273 2.69461 -115.85961 1001.36488
|
|
1680.0000 -121.90443 -115.47374 6.43069 2.79344 -114.48276 1135.95240
|
|
1685.0000 -120.47096 -111.75660 8.71436 2.89404 -113.08131 1140.10340
|
|
1690.0000 -121.35113 -114.34632 7.00481 2.88390 -113.22254 1137.22946
|
|
1695.0000 -122.01319 -114.11809 7.89510 2.81299 -114.21039 1085.81361
|
|
1700.0000 -122.18045 -114.73402 7.44643 2.73023 -115.36340 1031.05648
|
|
1705.0000 -122.71334 -115.54762 7.16572 2.70493 -115.71588 1010.51394
|
|
1710.0000 -124.56379 -118.12981 6.43398 2.63451 -116.69693 992.49052
|
|
1715.0000 -124.39201 -117.46386 6.92815 2.55863 -117.75405 915.73007
|
|
1720.0000 -123.92863 -118.44588 5.48275 2.59136 -117.29814 917.93673
|
|
1725.0000 -124.59156 -118.68866 5.90290 2.48238 -118.81640 858.92044
|
|
1730.0000 -123.67588 -117.24025 6.43563 2.52597 -118.20912 900.39542
|
|
1735.0000 -123.70163 -116.65246 7.04917 2.64766 -116.51382 964.56156
|
|
1740.0000 -121.69646 -115.77566 5.92080 2.70210 -115.75534 1034.30261
|
|
1745.0000 -122.20271 -113.56479 8.63792 2.78549 -114.59353 1060.71248
|
|
1750.0000 -121.32138 -114.57178 6.74961 2.79969 -114.39579 1130.88452
|
|
MELTING PROCESS: loop number 8 T-loop= 1135.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1135.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.37678 8.99516 0.85166
|
|
force_rgl> df(natom) -1.86794 -0.78103 -0.92660
|
|
1755.0000 -121.29485 -113.89932 7.39553 2.81673 -114.15832 1087.96696
|
|
1760.0000 -120.75684 -113.43730 7.31955 2.78197 -114.64266 1106.39200
|
|
1765.0000 -121.36573 -115.95334 5.41238 2.79021 -114.52781 1063.42517
|
|
1770.0000 -124.01016 -116.26836 7.74180 2.71737 -115.54254 1042.96345
|
|
1775.0000 -118.47230 -109.85649 8.61582 2.93666 -112.48752 1238.13420
|
|
1780.0000 -119.46777 -111.79290 7.67487 3.01723 -111.36499 1256.70368
|
|
1785.0000 -120.87815 -111.90928 8.96886 2.96563 -112.08388 1210.08106
|
|
1790.0000 -121.98281 -114.64185 7.34096 2.86502 -113.48554 1189.03693
|
|
1795.0000 -118.73376 -111.07340 7.66036 2.91279 -112.82007 1197.63873
|
|
1800.0000 -117.23371 -110.95178 6.28193 3.04454 -110.98462 1241.82816
|
|
1805.0000 -120.46539 -111.25395 9.21144 3.06576 -110.68901 1283.16731
|
|
1810.0000 -121.86261 -114.73809 7.12452 2.91756 -112.75359 1212.41918
|
|
1815.0000 -120.68483 -111.98434 8.70049 2.88174 -113.25263 1141.14651
|
|
1820.0000 -120.88302 -114.09504 6.78798 2.90753 -112.89327 1165.52719
|
|
1825.0000 -122.22044 -115.29288 6.92756 2.80573 -114.31153 1105.65159
|
|
1830.0000 -121.95618 -114.50626 7.44991 2.84496 -113.76508 1134.16703
|
|
1835.0000 -121.09967 -112.89893 8.20074 2.84933 -113.70411 1145.82784
|
|
1840.0000 -120.73504 -114.17025 6.56479 2.88136 -113.25799 1150.43503
|
|
1845.0000 -121.66917 -114.35107 7.31810 2.80500 -114.32169 1119.18730
|
|
1850.0000 -121.46387 -115.08827 6.37559 2.73769 -115.25944 1030.57146
|
|
1855.0000 -122.11463 -115.34619 6.76844 2.74371 -115.17568 1048.13228
|
|
1860.0000 -120.41121 -112.53186 7.87935 2.85726 -113.59362 1155.54559
|
|
1865.0000 -121.17922 -113.38233 7.79689 2.85239 -113.66158 1134.42115
|
|
1870.0000 -121.05937 -113.12110 7.93826 2.84361 -113.78385 1123.48187
|
|
1875.0000 -120.51779 -112.82414 7.69365 2.86981 -113.41884 1128.08001
|
|
1880.0000 -121.11936 -112.83672 8.28264 2.93099 -112.56656 1188.84501
|
|
1885.0000 -120.39902 -113.11332 7.28570 2.90676 -112.90409 1159.07827
|
|
1890.0000 -120.79384 -113.16626 7.62757 2.82989 -113.97494 1139.16766
|
|
1895.0000 -119.83969 -113.18934 6.65035 2.92817 -112.60574 1205.27931
|
|
1900.0000 -121.77176 -114.52707 7.24469 2.84826 -113.71909 1160.94050
|
|
1905.0000 -121.50992 -115.35897 6.15095 2.77131 -114.79113 1087.64546
|
|
1910.0000 -123.11837 -116.11438 7.00398 2.74539 -115.15217 1020.79506
|
|
1915.0000 -120.85683 -113.37290 7.48393 2.78660 -114.57806 1067.49609
|
|
1920.0000 -121.34248 -112.89227 8.45021 2.81955 -114.11899 1107.28509
|
|
1925.0000 -121.08637 -113.85165 7.23473 2.81945 -114.12042 1127.43688
|
|
1930.0000 -122.45850 -114.36934 8.08916 2.85473 -113.62887 1176.55981
|
|
1935.0000 -121.27971 -114.40010 6.87961 2.81188 -114.22584 1108.04668
|
|
1940.0000 -122.77657 -115.17585 7.60073 2.72712 -115.40675 1018.41008
|
|
1945.0000 -121.78217 -114.75164 7.03053 2.80679 -114.29683 1088.45017
|
|
1950.0000 -123.11288 -114.99406 8.11882 2.76098 -114.93504 1089.65028
|
|
1955.0000 -121.07663 -115.37094 5.70568 2.79935 -114.40043 1081.71769
|
|
1960.0000 -121.34312 -115.60442 5.73870 2.71281 -115.60611 1009.36313
|
|
1965.0000 -122.93170 -115.87029 7.06141 2.67894 -116.07802 999.04239
|
|
1970.0000 -122.34246 -115.61055 6.73191 2.71572 -115.56554 1049.19474
|
|
1975.0000 -125.12486 -117.71342 7.41145 2.69312 -115.88037 1027.35015
|
|
1980.0000 -120.59866 -113.74061 6.85805 2.70948 -115.65250 1035.00110
|
|
1985.0000 -119.81308 -112.85921 6.95387 2.87145 -113.39595 1143.72276
|
|
1990.0000 -118.08272 -111.15346 6.92926 2.93868 -112.45934 1171.76541
|
|
1995.0000 -118.37856 -110.99190 7.38665 3.03537 -111.11235 1275.49434
|
|
2000.0000 -119.38280 -110.50874 8.87406 3.04657 -110.95626 1296.97077
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 2 [min], 19.1531286 [s].
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|
main_MD> Deallocating global variables
|