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_93.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 = 93 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: 93 9300
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main_MD> Size of nv and nvoiz: 93 9300
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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 = 93
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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> 8.2451593836165987E-002 -3.3729162460483769E-002 7.3352621683673846E-002 initial drift of cluster / NP1 for coalescence
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init> 0.29917747855299770 0.31876520407321768 0.29781821184888951 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8811862729788730E-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) -0.72711 -0.63334 0.58939
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force_rgl> df(natom) -0.67611 -1.37466 0.76347
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preparo> THERMALIZATION PROCESS AT 306.23583155259035
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -237.32892935380963 3.4053699497588008 -240.73429930356843 3.7933120641877466E-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= 407.00000000000000
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main_MD> interactions number 1 at Temperature= 407.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.02872 0.62360 0.18797
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force_rgl> df(natom) -1.34526 -1.48910 -1.64582
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5.0000 -240.68255 -236.17065 4.51190 1.86581 -236.05087 367.80902
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10.0000 -239.58200 -234.73826 4.84374 1.88887 -235.57740 386.55195
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15.0000 -241.07913 -236.11922 4.95992 1.87112 -235.94178 377.82565
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20.0000 -239.95724 -235.14842 4.80882 1.89848 -235.38016 393.67720
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25.0000 -239.50750 -234.34950 5.15800 1.93465 -234.63779 420.61629
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30.0000 -239.00597 -234.20212 4.80385 1.96145 -234.08774 444.10894
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35.0000 -240.02081 -235.73890 4.28190 1.93318 -234.66789 419.05198
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40.0000 -239.52130 -234.57190 4.94939 1.88678 -235.62041 385.79174
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45.0000 -239.67939 -234.42299 5.25641 1.93309 -234.66977 424.92733
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50.0000 -240.87976 -234.85204 6.02772 1.91905 -234.95788 410.22757
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55.0000 -239.03487 -234.52342 4.51145 1.93629 -234.60419 422.39233
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60.0000 -239.61285 -234.53062 5.08223 1.94897 -234.34376 427.24119
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65.0000 -239.33786 -233.87430 5.46356 1.96172 -234.08206 442.75325
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70.0000 -239.23930 -233.80179 5.43751 1.95369 -234.24703 438.77067
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75.0000 -239.10904 -234.25003 4.85902 1.95195 -234.28270 432.80621
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80.0000 -239.77339 -234.20974 5.56366 1.94545 -234.41608 430.09387
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85.0000 -239.10702 -234.79176 4.31526 1.95384 -234.24389 436.32797
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90.0000 -240.03664 -235.17999 4.85665 1.90497 -235.24698 395.67748
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95.0000 -240.30392 -235.32929 4.97463 1.88814 -235.59248 383.72752
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100.0000 -239.57313 -235.01427 4.55886 1.90357 -235.27583 401.70340
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105.0000 -240.19914 -234.44863 5.75051 1.94781 -234.36766 429.44257
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110.0000 -239.36757 -234.42023 4.94734 1.94188 -234.48936 415.34860
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115.0000 -239.43021 -234.45961 4.97060 1.94534 -234.41826 420.59894
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120.0000 -239.48491 -234.86000 4.62492 1.93113 -234.71012 410.72514
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125.0000 -239.84231 -235.31946 4.52285 1.91273 -235.08777 393.52931
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130.0000 -240.40050 -235.09964 5.30086 1.89256 -235.50167 381.74848
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135.0000 -240.71820 -235.53453 5.18367 1.89606 -235.42998 385.18023
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140.0000 -239.75845 -235.12634 4.63212 1.89075 -235.53879 378.21756
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145.0000 -240.39018 -235.48319 4.90700 1.87983 -235.76296 372.42619
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150.0000 -238.99488 -233.66634 5.32855 1.93338 -234.66383 420.99695
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155.0000 -238.77909 -233.78897 4.99013 1.94795 -234.36477 431.25050
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160.0000 -238.79870 -233.28871 5.50999 1.97520 -233.80547 450.17286
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165.0000 -239.84786 -234.65171 5.19614 1.96401 -234.03518 445.58953
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170.0000 -240.04830 -235.17352 4.87478 1.91077 -235.12796 401.33360
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175.0000 -240.36795 -235.12158 5.24636 1.88741 -235.60751 386.76860
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180.0000 -239.74500 -233.86718 5.87782 1.94923 -234.33842 431.41433
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185.0000 -239.46451 -233.57569 5.88882 1.96860 -233.94079 439.97888
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190.0000 -239.40853 -234.72545 4.68309 1.97165 -233.87834 450.67543
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195.0000 -239.20054 -234.05349 5.14704 1.94425 -234.44064 427.14662
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200.0000 -240.43456 -235.20857 5.22599 1.94160 -234.49506 424.98314
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205.0000 -239.67239 -234.65081 5.02157 1.91594 -235.02173 403.77246
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210.0000 -239.78083 -235.17013 4.61070 1.90597 -235.22642 401.51232
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215.0000 -240.18551 -235.81866 4.36685 1.89394 -235.47348 390.24754
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220.0000 -239.73792 -234.77174 4.96618 1.90221 -235.30358 397.11632
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225.0000 -240.05014 -234.20737 5.84277 1.93683 -234.59303 421.41600
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230.0000 -239.96405 -235.73790 4.22615 1.91762 -234.98731 406.99697
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235.0000 -239.28006 -234.28407 4.99599 1.92272 -234.88271 411.00002
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240.0000 -239.20582 -233.47064 5.73518 1.96823 -233.94852 444.17294
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245.0000 -239.20097 -234.31684 4.88413 1.94559 -234.41329 430.77814
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250.0000 -239.63707 -234.31892 5.31815 1.98420 -233.62061 462.09719
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MELTING PROCESS: loop number 2 T-loop= 507.00000000000000
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main_MD> interactions number 2 at Temperature= 507.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.28461 2.73438 1.00233
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force_rgl> df(natom) 0.50627 -1.47525 1.41798
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255.0000 -238.33733 -232.89442 5.44292 1.99809 -233.33554 466.82772
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260.0000 -237.86551 -231.25849 6.60702 2.05273 -232.21404 507.65919
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265.0000 -238.62704 -232.53339 6.09366 2.09860 -231.27238 529.09941
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270.0000 -238.73061 -233.78910 4.94151 1.99205 -233.45956 456.70304
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275.0000 -238.13006 -233.05616 5.07391 2.00074 -233.28116 462.32311
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280.0000 -236.43227 -230.82381 5.60847 2.07603 -231.73570 517.38898
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285.0000 -236.62977 -230.82978 5.79999 2.10896 -231.05964 532.63932
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290.0000 -238.34495 -231.94078 6.40417 2.10532 -231.13436 533.49536
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295.0000 -238.59017 -232.95336 5.63681 2.04594 -232.35329 503.87686
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300.0000 -238.59890 -232.40940 6.18950 2.03652 -232.54679 496.67780
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305.0000 -239.40677 -233.55750 5.84926 2.01652 -232.95725 481.50770
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310.0000 -238.50947 -231.89230 6.61716 2.02607 -232.76121 489.72736
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315.0000 -238.16210 -232.96029 5.20181 2.04798 -232.31138 500.74093
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320.0000 -236.99082 -230.63169 6.35913 2.08308 -231.59103 526.41929
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325.0000 -237.20652 -231.87746 5.32906 2.09774 -231.29005 528.73337
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330.0000 -237.52607 -231.04990 6.47618 2.10093 -231.22455 538.33445
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335.0000 -238.33523 -231.92013 6.41509 2.07906 -231.67356 529.67580
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340.0000 -237.81903 -231.75200 6.06703 2.07403 -231.77683 510.09987
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345.0000 -238.04258 -232.13025 5.91233 2.06085 -232.04731 511.12419
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350.0000 -238.36589 -232.63660 5.72929 2.05354 -232.19727 509.67623
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355.0000 -239.22651 -233.32590 5.90061 2.02385 -232.80678 488.59038
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360.0000 -239.64300 -233.74330 5.89970 2.01638 -232.96017 482.56211
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365.0000 -238.94981 -232.20809 6.74172 1.99823 -233.33266 468.55300
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370.0000 -239.08099 -232.58630 6.49469 2.02444 -232.79475 488.49059
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375.0000 -237.71136 -232.32158 5.38978 2.05566 -232.15388 509.31884
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380.0000 -238.44902 -231.73382 6.71520 2.04128 -232.44895 500.69041
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385.0000 -237.74536 -232.59258 5.15277 2.05651 -232.13645 515.05463
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390.0000 -238.98328 -233.23613 5.74715 2.02790 -232.72373 488.93820
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395.0000 -238.84282 -232.62249 6.22033 2.02470 -232.78930 482.70705
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400.0000 -239.01806 -233.60049 5.41756 2.01757 -232.93563 478.43105
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405.0000 -238.57268 -232.20704 6.36564 2.02067 -232.87198 488.01391
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410.0000 -238.70695 -232.78583 5.92111 2.03367 -232.60517 495.57510
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415.0000 -238.07267 -231.92646 6.14621 2.02203 -232.84409 486.03286
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420.0000 -237.82614 -231.44725 6.37889 2.10632 -231.11396 546.17443
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425.0000 -238.12876 -231.57097 6.55779 2.10306 -231.18074 542.29454
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430.0000 -238.32535 -231.68628 6.63907 2.07204 -231.81759 524.58847
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435.0000 -237.21150 -230.04047 7.17103 2.14469 -230.32638 551.53210
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440.0000 -237.33621 -231.72169 5.61451 2.10732 -231.09332 546.93973
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445.0000 -238.55520 -231.97965 6.57554 2.08247 -231.60342 530.51109
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450.0000 -238.55528 -232.87868 5.67660 2.05331 -232.20197 508.20292
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455.0000 -238.23628 -232.81207 5.42421 2.03299 -232.61916 495.55145
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460.0000 -238.46019 -232.36913 6.09107 2.04732 -232.32499 497.62803
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465.0000 -238.29599 -232.21890 6.07708 2.04880 -232.29472 505.33887
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470.0000 -237.90526 -231.86521 6.04005 2.06377 -231.98731 513.48758
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475.0000 -238.73525 -232.36649 6.36875 2.09083 -231.43196 532.56103
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480.0000 -238.99813 -232.55209 6.44604 2.07046 -231.85006 529.28318
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485.0000 -238.71860 -231.94049 6.77811 2.05397 -232.18844 506.02394
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490.0000 -237.85535 -231.73700 6.11835 2.08664 -231.51794 533.74366
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495.0000 -238.10788 -232.04025 6.06763 2.04795 -232.31199 507.33314
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500.0000 -237.92912 -231.86729 6.06183 2.04842 -232.30244 496.21140
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MELTING PROCESS: loop number 3 T-loop= 607.00000000000000
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main_MD> interactions number 3 at Temperature= 607.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.88863 2.49338 -0.32923
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force_rgl> df(natom) 1.13190 -2.68022 -1.08834
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505.0000 -235.70583 -229.53474 6.17109 2.13794 -230.46481 553.84083
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510.0000 -236.45221 -228.57121 7.88099 2.19073 -229.38132 581.54660
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515.0000 -235.90859 -228.30921 7.59937 2.20930 -229.00008 606.82845
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520.0000 -235.76172 -228.54040 7.22132 2.25298 -228.10342 628.63064
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525.0000 -237.02322 -229.73223 7.29099 2.16869 -229.83361 581.06622
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530.0000 -236.43410 -229.80892 6.62518 2.19951 -229.20111 585.60586
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535.0000 -236.46146 -229.18045 7.28101 2.17682 -229.66679 566.84871
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540.0000 -235.81062 -227.91574 7.89488 2.22642 -228.64862 613.67289
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545.0000 -236.50568 -228.39458 8.11110 2.24980 -228.16863 623.70930
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550.0000 -236.33131 -229.00336 7.32796 2.19760 -229.24030 606.40780
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555.0000 -236.36017 -229.81652 6.54364 2.18785 -229.44028 572.35425
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560.0000 -235.27357 -227.50796 7.76561 2.21864 -228.80838 599.27722
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565.0000 -236.13489 -228.57954 7.55535 2.24052 -228.35919 602.98673
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570.0000 -235.81281 -229.25117 6.56163 2.21993 -228.78196 589.72631
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575.0000 -236.02350 -229.85670 6.16680 2.17703 -229.66237 549.28228
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580.0000 -237.07613 -230.07402 7.00211 2.16339 -229.94236 560.71202
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585.0000 -235.94273 -227.67438 8.26834 2.21019 -228.98172 604.24232
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590.0000 -236.30740 -228.28206 8.02534 2.27014 -227.75125 653.66874
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595.0000 -234.02124 -227.16439 6.85685 2.27406 -227.67084 628.16613
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600.0000 -234.60649 -227.35347 7.25302 2.29523 -227.23624 618.69883
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605.0000 -234.40722 -226.70234 7.70488 2.32114 -226.70431 632.04588
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610.0000 -233.75223 -226.89689 6.85534 2.32817 -226.55996 587.71184
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615.0000 -233.12637 -225.39267 7.73370 2.36428 -225.81883 621.69044
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620.0000 -233.65728 -225.03096 8.62632 2.41422 -224.79364 671.06053
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625.0000 -232.79401 -223.85187 8.94214 2.41862 -224.70329 652.99132
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630.0000 -233.23811 -225.35256 7.88556 2.43284 -224.41156 660.28669
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635.0000 -234.20368 -227.22818 6.97550 2.31566 -226.81683 570.64439
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640.0000 -234.01047 -225.83871 8.17176 2.32659 -226.59254 602.42388
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645.0000 -232.99826 -226.36677 6.63149 2.34540 -226.20638 617.02680
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650.0000 -232.67968 -226.28108 6.39860 2.34059 -226.30512 616.29442
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655.0000 -233.59620 -226.10962 7.48659 2.35368 -226.03648 619.87241
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660.0000 -232.99794 -226.44540 6.55255 2.32813 -226.56077 588.98943
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665.0000 -233.93495 -226.93324 7.00171 2.32915 -226.53990 607.26071
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670.0000 -234.08578 -226.71806 7.36773 2.30415 -227.05308 600.44426
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675.0000 -234.46526 -227.82230 6.64296 2.29914 -227.15604 589.29261
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680.0000 -231.78916 -225.45361 6.33555 2.34430 -226.22899 605.78714
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685.0000 -233.70235 -225.77245 7.92990 2.34136 -226.28921 601.03477
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690.0000 -233.46835 -226.59334 6.87501 2.33927 -226.33213 601.82683
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695.0000 -232.48347 -225.79531 6.68816 2.30362 -227.06391 582.79174
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700.0000 -232.58696 -225.12963 7.45733 2.38466 -225.40042 632.35564
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705.0000 -233.84694 -226.77636 7.07058 2.37769 -225.54359 630.39969
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710.0000 -233.92475 -225.97087 7.95387 2.32741 -226.57561 602.55589
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715.0000 -234.28219 -226.92006 7.36213 2.32983 -226.52597 593.22736
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720.0000 -232.94012 -226.35609 6.58403 2.32452 -226.63495 587.19712
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725.0000 -233.43548 -225.28524 8.15023 2.34067 -226.30344 602.61327
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730.0000 -234.01500 -227.27215 6.74285 2.35111 -226.08916 614.79340
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735.0000 -234.30504 -226.31885 7.98619 2.31984 -226.73099 583.62127
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740.0000 -232.55603 -225.41867 7.13735 2.34101 -226.29652 602.05818
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745.0000 -233.21791 -225.37204 7.84588 2.39171 -225.25586 639.76285
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750.0000 -233.91864 -226.06077 7.85786 2.36597 -225.78417 622.98240
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MELTING PROCESS: loop number 4 T-loop= 707.00000000000000
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main_MD> interactions number 4 at Temperature= 707.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -2.62511 1.06974 1.34559
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force_rgl> df(natom) 0.79848 0.66265 -0.94219
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755.0000 -232.78601 -225.78541 7.00060 2.35818 -225.94400 625.38492
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760.0000 -232.24425 -225.17688 7.06737 2.40976 -224.88531 644.28599
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765.0000 -232.15833 -222.40165 9.75668 2.46344 -223.78340 680.95890
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770.0000 -231.09581 -222.75660 8.33920 2.54992 -222.00825 728.23147
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775.0000 -231.99094 -223.10109 8.88985 2.50870 -222.85429 715.88075
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780.0000 -231.05672 -222.72647 8.33024 2.54071 -222.19717 714.05197
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785.0000 -231.40350 -223.34565 8.05785 2.50831 -222.86237 710.16458
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790.0000 -230.59956 -221.15945 9.44011 2.51075 -222.81223 709.62390
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795.0000 -229.32259 -221.58690 7.73570 2.57876 -221.41613 729.17107
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800.0000 -231.49027 -222.60023 8.89003 2.53595 -222.29503 723.75653
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805.0000 -231.88274 -223.48892 8.39381 2.51468 -222.73164 732.20724
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810.0000 -230.45161 -221.89166 8.55995 2.54132 -222.18471 737.85200
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815.0000 -231.52829 -222.74544 8.78285 2.57259 -221.54295 766.52268
|
|
820.0000 -231.01466 -221.65986 9.35480 2.54546 -222.09980 739.99048
|
|
825.0000 -231.87122 -223.49149 8.37973 2.50414 -222.94792 723.09298
|
|
830.0000 -232.52750 -224.49186 8.03564 2.44057 -224.25293 680.59831
|
|
835.0000 -230.94775 -223.44508 7.50267 2.46685 -223.71334 696.60846
|
|
840.0000 -232.47300 -224.33476 8.13824 2.48666 -223.30664 701.68364
|
|
845.0000 -233.70274 -225.70776 7.99498 2.38813 -225.32920 626.55154
|
|
850.0000 -230.74487 -221.59013 9.15474 2.45793 -223.89655 686.82650
|
|
855.0000 -229.99074 -221.89563 8.09512 2.55709 -221.86111 742.45726
|
|
860.0000 -231.23561 -221.60313 9.63248 2.56153 -221.76983 753.83308
|
|
865.0000 -229.45122 -220.94887 8.50235 2.56411 -221.71703 748.29689
|
|
870.0000 -230.15786 -220.81083 9.34703 2.57151 -221.56504 741.99672
|
|
875.0000 -230.91445 -221.38297 9.53148 2.60555 -220.86622 762.63761
|
|
880.0000 -230.98840 -222.23591 8.75249 2.56055 -221.78996 743.63824
|
|
885.0000 -228.88779 -221.10856 7.77923 2.54754 -222.05702 738.19641
|
|
890.0000 -231.75664 -223.05029 8.70635 2.59079 -221.16937 764.52489
|
|
895.0000 -231.25093 -221.86971 9.38122 2.54130 -222.18519 740.27015
|
|
900.0000 -231.98455 -222.93339 9.05116 2.52316 -222.55752 730.14803
|
|
905.0000 -230.98723 -223.32478 7.66245 2.48310 -223.37987 704.66288
|
|
910.0000 -233.38076 -226.25645 7.12431 2.41347 -224.80902 664.07840
|
|
915.0000 -232.26263 -224.93665 7.32599 2.39016 -225.28751 641.67461
|
|
920.0000 -231.62321 -222.13110 9.49211 2.44288 -224.20532 682.35629
|
|
925.0000 -230.34956 -221.96563 8.38393 2.57011 -221.59387 751.44215
|
|
930.0000 -232.20166 -222.44139 9.76027 2.53108 -222.39488 730.86756
|
|
935.0000 -231.22809 -222.65735 8.57074 2.49002 -223.23771 721.28515
|
|
940.0000 -232.19868 -221.70024 10.49844 2.54544 -222.10023 746.97516
|
|
945.0000 -231.08143 -222.00968 9.07175 2.52729 -222.47279 715.95697
|
|
950.0000 -230.52559 -222.70125 7.82434 2.54545 -222.09997 736.28264
|
|
955.0000 -230.76032 -221.73116 9.02916 2.54051 -222.20133 718.52413
|
|
960.0000 -230.07205 -219.51008 10.56197 2.58650 -221.25736 728.79185
|
|
965.0000 -231.34072 -222.64486 8.69586 2.61607 -220.65028 762.21435
|
|
970.0000 -232.89001 -224.46377 8.42624 2.48055 -223.43209 697.87110
|
|
975.0000 -233.78016 -225.58712 8.19304 2.40193 -225.04607 644.38336
|
|
980.0000 -233.06080 -223.49669 9.56412 2.39802 -225.12627 654.81512
|
|
985.0000 -231.11949 -222.97986 8.13963 2.48423 -223.35659 714.56191
|
|
990.0000 -232.49715 -223.08191 9.41524 2.48220 -223.39827 713.29124
|
|
995.0000 -231.18446 -222.52897 8.65549 2.49570 -223.12111 705.23283
|
|
1000.0000 -231.19899 -222.48565 8.71334 2.54600 -222.08858 742.94818
|
|
MELTING PROCESS: loop number 5 T-loop= 807.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 807.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.96438 -2.65359 0.54107
|
|
force_rgl> df(natom) -0.64032 -3.24292 1.46330
|
|
1005.0000 -230.67643 -222.00300 8.67343 2.55535 -221.89668 738.77280
|
|
1010.0000 -230.90157 -219.38576 11.51581 2.66589 -219.62780 801.25332
|
|
1015.0000 -228.55664 -219.63348 8.92316 2.66188 -219.71009 809.43376
|
|
1020.0000 -229.05814 -218.69183 10.36631 2.69344 -219.06224 837.31440
|
|
1025.0000 -228.03326 -218.52218 9.51108 2.74640 -217.97502 870.96913
|
|
1030.0000 -229.03942 -220.15914 8.88028 2.69968 -218.93420 828.94042
|
|
1035.0000 -230.59769 -220.78461 9.81308 2.63316 -220.29948 767.10070
|
|
1040.0000 -228.72469 -219.70824 9.01645 2.64027 -220.15360 782.35407
|
|
1045.0000 -230.76542 -220.92666 9.83876 2.60630 -220.85083 742.29556
|
|
1050.0000 -228.84795 -221.00710 7.84085 2.59616 -221.05899 757.87532
|
|
1055.0000 -228.82942 -219.59189 9.23754 2.64547 -220.04680 774.02390
|
|
1060.0000 -228.64292 -217.86008 10.78284 2.71970 -218.52326 853.12663
|
|
1065.0000 -227.46143 -216.94504 10.51639 2.74632 -217.97666 847.19003
|
|
1070.0000 -227.63854 -218.39854 9.24000 2.72719 -218.36953 840.18338
|
|
1075.0000 -227.87393 -218.03344 9.84049 2.78433 -217.19642 876.62529
|
|
1080.0000 -230.06844 -219.91734 10.15109 2.68350 -219.26626 804.22573
|
|
1085.0000 -230.12105 -219.62174 10.49931 2.65115 -219.93038 797.03134
|
|
1090.0000 -230.96419 -220.24460 10.71959 2.61183 -220.73743 756.22371
|
|
1095.0000 -229.71466 -219.13334 10.58132 2.64409 -220.07514 796.05675
|
|
1100.0000 -228.87962 -218.84400 10.03562 2.73938 -218.11924 839.43723
|
|
1105.0000 -230.40341 -220.41446 9.98895 2.68265 -219.28359 817.95840
|
|
1110.0000 -229.15178 -218.82680 10.32497 2.65111 -219.93120 795.92017
|
|
1115.0000 -229.67781 -220.11722 9.56059 2.72318 -218.45177 845.75485
|
|
1120.0000 -228.29766 -218.28100 10.01666 2.67171 -219.50816 822.07023
|
|
1125.0000 -229.33012 -219.35891 9.97121 2.69413 -219.04802 847.36423
|
|
1130.0000 -227.47884 -218.54101 8.93784 2.68294 -219.27765 811.92448
|
|
1135.0000 -228.73191 -219.69508 9.03683 2.64432 -220.07048 790.34276
|
|
1140.0000 -230.73308 -221.44521 9.28787 2.61909 -220.58839 753.02742
|
|
1145.0000 -230.35431 -220.56801 9.78630 2.58566 -221.27455 759.32223
|
|
1150.0000 -230.41929 -220.92292 9.49637 2.60840 -220.80786 784.53284
|
|
1155.0000 -230.23218 -221.31931 8.91287 2.63048 -220.35458 761.56289
|
|
1160.0000 -227.93572 -218.06365 9.87207 2.69145 -219.10298 828.44409
|
|
1165.0000 -228.16851 -218.15478 10.01374 2.74455 -218.01314 836.02625
|
|
1170.0000 -228.36711 -220.77395 7.59317 2.70680 -218.78792 819.57371
|
|
1175.0000 -228.93817 -218.55153 10.38664 2.69013 -219.13009 810.64261
|
|
1180.0000 -226.83926 -217.48641 9.35285 2.79320 -217.01453 889.58694
|
|
1185.0000 -229.19597 -218.95855 10.23742 2.73710 -218.16607 831.16858
|
|
1190.0000 -229.18465 -218.91383 10.27082 2.71184 -218.68457 844.15627
|
|
1195.0000 -227.02518 -216.56250 10.46268 2.77140 -217.46190 845.09420
|
|
1200.0000 -228.20289 -217.51917 10.68372 2.81217 -216.62507 886.82038
|
|
1205.0000 -230.61572 -220.75842 9.85730 2.67249 -219.49225 799.69458
|
|
1210.0000 -228.04217 -218.98049 9.06168 2.67324 -219.47687 801.46934
|
|
1215.0000 -228.86730 -219.64505 9.22225 2.72113 -218.49386 849.33995
|
|
1220.0000 -227.58199 -217.80287 9.77912 2.70642 -218.79584 840.12120
|
|
1225.0000 -229.98253 -221.14643 8.83610 2.72505 -218.41326 826.24057
|
|
1230.0000 -230.13764 -220.34047 9.79716 2.63728 -220.21504 787.32703
|
|
1235.0000 -230.46802 -222.35124 8.11678 2.55872 -221.82748 763.06412
|
|
1240.0000 -229.77203 -219.74451 10.02752 2.58242 -221.34117 763.85423
|
|
1245.0000 -230.46617 -220.48974 9.97643 2.61628 -220.64610 794.06999
|
|
1250.0000 -231.07621 -220.40245 10.67376 2.63422 -220.27786 814.90891
|
|
MELTING PROCESS: loop number 6 T-loop= 907.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 907.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.43013 -3.83127 4.39398
|
|
force_rgl> df(natom) -0.35463 -1.22637 0.81506
|
|
1255.0000 -227.52402 -217.80555 9.71848 2.73230 -218.26454 851.76340
|
|
1260.0000 -226.98486 -216.10605 10.87881 2.82187 -216.42597 906.43938
|
|
1265.0000 -227.64275 -217.19734 10.44541 2.77861 -217.31388 862.83978
|
|
1270.0000 -226.10245 -215.32049 10.78197 2.86572 -215.52575 953.67335
|
|
1275.0000 -226.80303 -214.98194 11.82109 2.86373 -215.56661 925.65694
|
|
1280.0000 -227.48206 -217.51762 9.96444 2.80364 -216.80010 898.25958
|
|
1285.0000 -226.74479 -217.50671 9.23807 2.79769 -216.92228 881.98338
|
|
1290.0000 -227.27202 -216.33341 10.93861 2.80879 -216.69441 859.93922
|
|
1295.0000 -225.58737 -215.09922 10.48815 2.90178 -214.78572 950.34732
|
|
1300.0000 -228.82063 -218.53699 10.28364 2.80825 -216.70555 906.79050
|
|
1305.0000 -229.55132 -218.60923 10.94209 2.71435 -218.63308 857.01077
|
|
1310.0000 -228.73201 -217.95583 10.77618 2.73583 -218.19214 869.58626
|
|
1315.0000 -226.82301 -217.28699 9.53602 2.77475 -217.39314 877.33373
|
|
1320.0000 -227.06174 -216.69551 10.36623 2.78705 -217.14073 890.48793
|
|
1325.0000 -225.78577 -215.66485 10.12091 2.85439 -215.75833 935.77428
|
|
1330.0000 -228.91702 -217.34403 11.57299 2.79445 -216.98869 863.00876
|
|
1335.0000 -225.23244 -214.06574 11.16669 2.83418 -216.17316 914.13147
|
|
1340.0000 -227.65856 -216.51864 11.13992 2.87179 -215.40119 931.55269
|
|
1345.0000 -227.26014 -216.04739 11.21275 2.88386 -215.15348 936.88732
|
|
1350.0000 -226.42624 -213.62483 12.80140 2.94342 -213.93081 990.92274
|
|
1355.0000 -227.49536 -217.01673 10.47864 2.85915 -215.66072 922.39955
|
|
1360.0000 -226.84550 -215.45261 11.39288 2.84144 -216.02417 908.56850
|
|
1365.0000 -226.10526 -216.16175 9.94351 2.83174 -216.22342 908.41910
|
|
1370.0000 -229.47390 -218.11775 11.35615 2.79357 -217.00683 888.69659
|
|
1375.0000 -227.82504 -217.23948 10.58556 2.75450 -217.80892 881.28773
|
|
1380.0000 -227.96734 -217.04499 10.92235 2.76434 -217.60684 868.41967
|
|
1385.0000 -227.50319 -217.93815 9.56504 2.79501 -216.97739 883.44290
|
|
1390.0000 -227.54847 -217.51046 10.03801 2.75311 -217.83734 848.97326
|
|
1395.0000 -225.51954 -214.73449 10.78505 2.83619 -216.13201 895.82391
|
|
1400.0000 -225.83788 -213.59907 12.23880 2.94886 -213.81921 968.29383
|
|
1405.0000 -227.04027 -215.00838 12.03189 2.87948 -215.24334 938.77300
|
|
1410.0000 -225.69065 -215.86606 9.82459 2.86276 -215.58650 930.83329
|
|
1415.0000 -228.28830 -216.18293 12.10537 2.82914 -216.27676 928.01375
|
|
1420.0000 -226.89427 -216.16429 10.72998 2.86775 -215.48411 907.89446
|
|
1425.0000 -226.96390 -215.88921 11.07469 2.84498 -215.95150 914.85442
|
|
1430.0000 -226.58798 -215.08773 11.50025 2.88269 -215.17743 965.50923
|
|
1435.0000 -226.96012 -214.60451 12.35562 2.92066 -214.39818 967.08832
|
|
1440.0000 -225.84777 -213.90085 11.94692 2.88683 -215.09246 921.73397
|
|
1445.0000 -226.02497 -214.26989 11.75508 2.88379 -215.15484 957.00215
|
|
1450.0000 -227.46633 -216.82927 10.63706 2.85917 -215.66033 932.60884
|
|
1455.0000 -226.40546 -216.44702 9.95843 2.80316 -216.81003 886.20031
|
|
1460.0000 -227.52768 -216.46904 11.05865 2.83225 -216.21296 896.85092
|
|
1465.0000 -227.24277 -215.53974 11.70303 2.86925 -215.45341 926.10452
|
|
1470.0000 -226.89696 -218.29404 8.60291 2.79716 -216.93306 862.82260
|
|
1475.0000 -229.25991 -217.81300 11.44692 2.78630 -217.15604 886.42404
|
|
1480.0000 -228.50170 -218.38446 10.11724 2.75116 -217.87744 870.31667
|
|
1485.0000 -228.57262 -217.84706 10.72556 2.72864 -218.33968 838.02111
|
|
1490.0000 -229.65109 -217.47080 12.18029 2.76003 -217.69522 887.69655
|
|
1495.0000 -226.93033 -216.19620 10.73412 2.80363 -216.80027 893.73390
|
|
1500.0000 -226.74383 -216.55188 10.19194 2.82729 -216.31472 907.94150
|
|
MELTING PROCESS: loop number 7 T-loop= 1007.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1007.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.29116 -2.51781 1.88825
|
|
force_rgl> df(natom) -0.50738 -0.64169 2.34761
|
|
1505.0000 -226.32350 -214.69604 11.62746 2.85220 -215.80327 907.63047
|
|
1510.0000 -224.02846 -214.24240 9.78606 2.95919 -213.60723 973.58217
|
|
1515.0000 -227.05187 -214.63789 12.41399 2.94628 -213.87211 994.91420
|
|
1520.0000 -225.03500 -212.87377 12.16123 3.00018 -212.76584 1016.19064
|
|
1525.0000 -226.74368 -213.94930 12.79438 2.98277 -213.12317 1004.65081
|
|
1530.0000 -224.76646 -211.96010 12.80636 3.06701 -211.39408 1058.75221
|
|
1535.0000 -224.10761 -212.43974 11.66787 3.03431 -212.06518 1023.63244
|
|
1540.0000 -221.57349 -210.24089 11.33260 3.04696 -211.80557 1033.23214
|
|
1545.0000 -224.44174 -212.77623 11.66551 3.13103 -210.07995 1088.42492
|
|
1550.0000 -225.49160 -215.23988 10.25172 2.90840 -214.64972 953.17443
|
|
1555.0000 -224.68383 -212.85015 11.83369 2.93099 -214.18610 963.48959
|
|
1560.0000 -225.16232 -212.49378 12.66854 3.01233 -212.51634 1029.16745
|
|
1565.0000 -223.85877 -212.20176 11.65701 3.01578 -212.44565 1020.47819
|
|
1570.0000 -223.05288 -208.77410 14.27877 3.08489 -211.02695 1087.31855
|
|
1575.0000 -223.23429 -212.98305 10.25124 3.08680 -210.98767 1074.45366
|
|
1580.0000 -223.30842 -212.41302 10.89539 2.94031 -213.99476 999.63343
|
|
1585.0000 -224.35790 -211.73283 12.62507 3.01652 -212.43041 1013.76031
|
|
1590.0000 -223.20410 -211.05201 12.15209 3.14122 -209.87060 1103.04214
|
|
1595.0000 -222.93044 -210.55565 12.37479 3.08517 -211.02121 1057.73412
|
|
1600.0000 -225.86828 -213.53507 12.33321 3.08561 -211.01218 1094.66819
|
|
1605.0000 -224.77037 -212.22673 12.54364 2.91261 -214.56341 945.49151
|
|
1610.0000 -224.91930 -212.56936 12.34994 3.02804 -212.19402 1042.77712
|
|
1615.0000 -224.70419 -214.11822 10.58598 2.98203 -213.13842 983.75230
|
|
1620.0000 -223.39539 -212.38704 11.00835 2.96361 -213.51646 981.48420
|
|
1625.0000 -226.32277 -215.60482 10.71795 2.94163 -213.96774 989.26190
|
|
1630.0000 -226.91584 -214.44789 12.46796 2.90275 -214.76577 955.59727
|
|
1635.0000 -223.05506 -211.28723 11.76783 3.02674 -212.22070 1012.38033
|
|
1640.0000 -222.54540 -208.83316 13.71225 3.12455 -210.21297 1082.19506
|
|
1645.0000 -222.49072 -210.29174 12.19898 3.11803 -210.34673 1057.79558
|
|
1650.0000 -224.23832 -212.29101 11.94730 3.09301 -210.86022 1057.71978
|
|
1655.0000 -225.91950 -212.03177 13.88773 3.02214 -212.31494 1035.22254
|
|
1660.0000 -227.17754 -214.52326 12.65429 3.02150 -212.32816 1048.38712
|
|
1665.0000 -226.05150 -215.32646 10.72505 2.92376 -214.33440 958.00291
|
|
1670.0000 -224.74739 -213.11184 11.63555 2.94951 -213.80584 978.80108
|
|
1675.0000 -225.13334 -212.90938 12.22397 2.95573 -213.67823 995.33855
|
|
1680.0000 -226.31826 -214.71707 11.60119 2.95259 -213.74266 981.42844
|
|
1685.0000 -225.36415 -211.60525 13.75890 3.03702 -212.00965 1063.82024
|
|
1690.0000 -224.64499 -212.58579 12.05919 3.08714 -210.98076 1070.09163
|
|
1695.0000 -226.45875 -215.46570 10.99305 2.96184 -213.55280 983.94357
|
|
1700.0000 -226.45907 -214.26031 12.19875 2.83268 -216.20398 910.87591
|
|
1705.0000 -227.43914 -214.61970 12.81944 2.94775 -213.84197 1018.00469
|
|
1710.0000 -223.79600 -210.38580 13.41021 2.98483 -213.08094 1001.07540
|
|
1715.0000 -224.62208 -213.17108 11.45099 3.00699 -212.62593 1004.45043
|
|
1720.0000 -225.82712 -215.97778 9.84933 2.84313 -215.98952 926.05027
|
|
1725.0000 -223.91679 -210.56040 13.35640 2.94216 -213.95668 1021.64914
|
|
1730.0000 -223.90187 -212.74568 11.15619 3.03032 -212.14704 1034.19166
|
|
1735.0000 -225.71402 -214.78517 10.92884 2.93469 -214.11002 967.91113
|
|
1740.0000 -226.34143 -213.58529 12.75614 2.97878 -213.20503 991.55101
|
|
1745.0000 -224.22706 -212.12249 12.10456 3.00021 -212.76512 1013.86534
|
|
1750.0000 -222.98052 -210.38860 12.59192 3.07536 -211.22268 1099.57393
|
|
MELTING PROCESS: loop number 8 T-loop= 1107.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1107.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.59426 -0.26164 -0.76050
|
|
force_rgl> df(natom) -0.69653 -4.22555 4.24233
|
|
1755.0000 -221.14625 -208.79770 12.34855 3.12292 -210.24625 1081.48281
|
|
1760.0000 -221.27564 -209.20968 12.06596 3.18835 -208.90332 1095.26557
|
|
1765.0000 -221.10476 -209.01536 12.08939 3.17107 -209.25804 1105.36056
|
|
1770.0000 -221.73113 -205.30226 16.42887 3.26463 -207.33753 1166.84922
|
|
1775.0000 -222.99908 -208.76496 14.23413 3.28581 -206.90266 1183.84407
|
|
1780.0000 -221.31410 -208.43481 12.87928 3.26536 -207.32257 1156.85009
|
|
1785.0000 -220.58938 -207.62308 12.96630 3.26644 -207.30041 1153.07706
|
|
1790.0000 -221.11790 -209.01959 12.09831 3.21454 -208.36563 1137.60598
|
|
1795.0000 -224.29311 -209.46476 14.82835 3.08937 -210.93509 1091.60266
|
|
1800.0000 -222.74059 -210.11375 12.62684 3.18373 -208.99812 1109.13107
|
|
1805.0000 -221.99616 -208.82373 13.17243 3.17492 -209.17885 1130.20802
|
|
1810.0000 -222.66075 -208.78046 13.88029 3.15248 -209.63947 1096.70772
|
|
1815.0000 -221.91386 -208.17064 13.74322 3.23046 -208.03878 1134.14156
|
|
1820.0000 -223.36277 -211.31987 12.04290 3.20431 -208.57574 1140.02226
|
|
1825.0000 -224.31534 -212.67556 11.63978 3.06035 -211.53063 1051.02700
|
|
1830.0000 -220.38776 -208.36235 12.02541 3.11429 -210.42343 1113.34958
|
|
1835.0000 -223.24464 -209.71650 13.52814 3.16799 -209.32123 1100.24018
|
|
1840.0000 -225.24148 -212.39419 12.84729 3.02888 -212.17663 1040.53776
|
|
1845.0000 -222.79023 -209.64428 13.14595 3.07600 -211.20947 1081.20522
|
|
1850.0000 -221.71818 -208.99743 12.72075 3.18205 -209.03257 1126.22431
|
|
1855.0000 -221.83326 -206.60469 15.22857 3.17340 -209.21016 1129.30175
|
|
1860.0000 -222.82530 -209.31060 13.51470 3.26101 -207.41188 1165.28541
|
|
1865.0000 -222.73366 -209.18104 13.55262 3.15902 -209.50523 1086.33779
|
|
1870.0000 -222.72871 -208.32866 14.40005 3.18917 -208.88649 1137.29342
|
|
1875.0000 -221.46880 -208.86669 12.60211 3.16660 -209.34976 1103.07235
|
|
1880.0000 -222.17320 -208.10389 14.06930 3.23200 -208.00721 1136.50239
|
|
1885.0000 -221.48354 -207.08896 14.39457 3.26336 -207.36358 1142.52051
|
|
1890.0000 -220.85802 -207.60680 13.25122 3.28813 -206.85508 1165.78273
|
|
1895.0000 -221.45243 -205.24227 16.21015 3.37110 -205.15206 1208.98402
|
|
1900.0000 -222.88769 -209.10626 13.78143 3.21217 -208.41430 1140.57751
|
|
1905.0000 -221.62805 -208.97396 12.65409 3.17532 -209.17083 1123.70086
|
|
1910.0000 -220.50562 -204.95329 15.55232 3.22904 -208.06799 1121.53593
|
|
1915.0000 -224.51315 -210.86022 13.65293 3.22620 -208.12624 1149.60648
|
|
1920.0000 -224.81635 -210.45116 14.36519 3.08830 -210.95703 1067.85913
|
|
1925.0000 -222.45766 -207.52636 14.93130 3.13122 -210.07598 1080.56098
|
|
1930.0000 -221.32804 -207.01772 14.31032 3.26777 -207.27302 1184.91474
|
|
1935.0000 -221.26238 -206.72717 14.53521 3.29367 -206.74139 1192.21924
|
|
1940.0000 -220.83852 -206.28302 14.55550 3.28079 -207.00575 1209.27458
|
|
1945.0000 -221.78891 -208.03193 13.75699 3.23981 -207.84690 1163.10162
|
|
1950.0000 -220.84966 -208.96524 11.88441 3.18766 -208.91742 1124.79001
|
|
1955.0000 -221.92224 -209.69890 12.22334 3.19093 -208.85031 1137.44257
|
|
1960.0000 -223.62149 -211.30501 12.31648 3.09311 -210.85823 1085.13314
|
|
1965.0000 -223.22343 -211.78908 11.43435 3.07656 -211.19804 1032.25500
|
|
1970.0000 -224.43918 -211.46056 12.97862 3.10347 -210.64563 1094.95148
|
|
1975.0000 -221.77577 -208.69130 13.08447 3.18410 -208.99059 1119.04050
|
|
1980.0000 -220.77392 -207.65431 13.11962 3.23757 -207.89295 1153.17752
|
|
1985.0000 -220.60490 -208.06392 12.54098 3.21316 -208.39406 1116.59771
|
|
1990.0000 -222.83289 -207.79960 15.03329 3.25037 -207.63025 1146.48990
|
|
1995.0000 -223.20287 -210.09844 13.10444 3.19801 -208.70504 1130.71516
|
|
2000.0000 -225.22217 -209.88175 15.34042 3.05711 -211.59730 1058.53557
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 41.8864401 [s].
|
|
main_MD> Deallocating global variables
|