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_63.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 = 63 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: 63 6300
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main_MD> Size of nv and nvoiz: 63 6300
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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 = 63
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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> 2.4173716730301192E-002 3.9593534177802397E-002 -2.3489192323630560E-003 initial drift of cluster / NP1 for coalescence
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init> 0.33521187257871904 0.36960354138607865 0.30447934508926244 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8781199526471401E-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) -1.91152 -0.51457 -2.06431
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force_rgl> df(natom) 1.18995 -1.91004 1.07867
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preparo> THERMALIZATION PROCESS AT 305.54798119564271
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -158.73287178828130 2.0911122602854069 -160.82398404856670 3.6594089422078968E-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= 406.00000000000000
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main_MD> interactions number 1 at Temperature= 406.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -4.18237 -2.73097 -2.45684
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force_rgl> df(natom) 0.63157 -0.04876 0.66679
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5.0000 -160.24095 -156.93930 3.30166 1.77852 -157.69085 341.86065
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10.0000 -159.29139 -156.00378 3.28762 1.85783 -156.43520 414.94853
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15.0000 -159.99444 -156.08792 3.90653 1.86257 -156.36018 411.95006
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20.0000 -159.95819 -156.38241 3.57578 1.86985 -156.24485 420.90328
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25.0000 -160.03853 -156.67078 3.36775 1.82539 -156.94872 379.20686
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30.0000 -160.28173 -157.75875 2.52298 1.80501 -157.27148 356.63556
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35.0000 -160.50328 -157.18307 3.32021 1.80817 -157.22137 349.46376
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40.0000 -159.73273 -156.78729 2.94544 1.81603 -157.09692 358.50512
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45.0000 -159.53821 -156.43506 3.10315 1.87789 -156.11751 419.60544
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50.0000 -159.35512 -156.25366 3.10147 1.87098 -156.22691 397.59992
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55.0000 -159.53891 -155.95846 3.58046 1.86351 -156.34518 395.88309
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60.0000 -158.90645 -155.79650 3.10996 1.86411 -156.33566 394.61131
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65.0000 -158.25951 -155.11867 3.14084 1.94757 -155.01432 469.55098
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70.0000 -159.30665 -155.78001 3.52663 1.91230 -155.57282 436.94343
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75.0000 -159.00553 -155.99549 3.01004 1.87489 -156.16500 394.16753
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80.0000 -159.91265 -157.14821 2.76444 1.85370 -156.50054 378.19760
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85.0000 -160.13810 -156.36250 3.77560 1.83790 -156.75070 375.13828
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90.0000 -159.44651 -156.22412 3.22239 1.86119 -156.38203 391.46268
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95.0000 -159.59014 -156.42775 3.16238 1.87553 -156.15495 403.57940
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100.0000 -159.44903 -155.96384 3.48519 1.88784 -155.96008 408.28029
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105.0000 -159.77924 -156.10108 3.67815 1.89163 -155.90001 420.57050
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110.0000 -159.62466 -156.49650 3.12816 1.87394 -156.18018 402.57475
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115.0000 -159.48809 -156.66790 2.82020 1.84488 -156.64014 374.83831
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120.0000 -158.79125 -154.76894 4.02232 1.89384 -155.86502 421.03944
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125.0000 -158.47059 -155.60224 2.86835 1.92350 -155.39548 440.02296
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130.0000 -159.53249 -156.88980 2.64269 1.89405 -155.86174 408.57884
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135.0000 -158.77178 -155.81925 2.95253 1.83733 -156.75980 363.01895
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140.0000 -158.38920 -155.22381 3.16539 1.90841 -155.63441 409.78370
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145.0000 -158.40714 -154.36196 4.04518 1.97262 -154.61777 464.28831
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150.0000 -159.12780 -155.32611 3.80169 1.93899 -155.15012 437.42963
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155.0000 -159.15438 -155.72082 3.43356 1.91373 -155.55018 427.07452
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160.0000 -159.47870 -155.80613 3.67257 1.89113 -155.90801 406.62927
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165.0000 -159.81827 -156.47254 3.34573 1.89503 -155.84620 414.32750
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170.0000 -159.43056 -156.47853 2.95203 1.86991 -156.24394 390.65827
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175.0000 -159.10955 -155.89174 3.21780 1.89514 -155.84452 418.46201
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180.0000 -158.62099 -155.11309 3.50789 1.89254 -155.88564 417.72844
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185.0000 -158.92892 -155.62217 3.30675 1.90712 -155.65474 416.24587
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190.0000 -159.05383 -155.71949 3.33434 1.89031 -155.92085 420.28076
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195.0000 -159.60063 -156.42046 3.18017 1.89108 -155.90872 416.27286
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200.0000 -159.11609 -155.91851 3.19758 1.86797 -156.27463 399.29424
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205.0000 -159.40687 -156.16027 3.24660 1.89165 -155.89972 420.60689
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210.0000 -159.49189 -156.34411 3.14778 1.87207 -156.20965 417.09307
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215.0000 -159.48855 -156.25817 3.23038 1.88543 -155.99813 436.08009
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220.0000 -160.00738 -156.12044 3.88694 1.86946 -156.25103 409.20130
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225.0000 -159.86963 -156.51040 3.35923 1.85147 -156.53587 391.83352
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230.0000 -159.51989 -156.31799 3.20189 1.85011 -156.55733 402.57926
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235.0000 -159.15701 -155.94927 3.20774 1.87288 -156.19690 418.58679
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240.0000 -160.18078 -156.27105 3.90974 1.84974 -156.56328 397.15070
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245.0000 -160.31585 -157.52565 2.79020 1.84548 -156.63072 396.79902
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250.0000 -160.23808 -156.84316 3.39492 1.81211 -157.15909 365.52450
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MELTING PROCESS: loop number 2 T-loop= 506.00000000000000
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main_MD> interactions number 2 at Temperature= 506.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.88199 -1.43421 1.07117
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force_rgl> df(natom) 1.08500 2.16710 -0.73457
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255.0000 -159.17769 -155.27731 3.90038 1.92117 -155.43226 456.91871
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260.0000 -158.69597 -155.07720 3.61876 1.92492 -155.37294 457.68514
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265.0000 -159.00071 -155.25512 3.74559 1.94903 -154.99127 461.35424
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270.0000 -158.76214 -155.29798 3.46416 1.93704 -155.18104 455.44385
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275.0000 -158.76213 -154.58458 4.17754 1.97586 -154.56634 490.42176
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280.0000 -158.03438 -153.97740 4.05698 2.02575 -153.77656 528.27738
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285.0000 -158.82336 -154.96681 3.85656 2.00989 -154.02768 490.62737
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290.0000 -157.93962 -153.62584 4.31378 2.00148 -154.16080 496.14694
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295.0000 -158.84804 -153.87766 4.97038 2.03812 -153.58068 536.31799
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300.0000 -158.29944 -154.11879 4.18066 2.00962 -154.03182 504.59461
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305.0000 -157.59310 -154.21537 3.37774 1.98505 -154.42097 474.91365
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310.0000 -158.85180 -154.79515 4.05665 1.96360 -154.76051 462.49412
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315.0000 -158.15588 -153.85993 4.29595 1.98666 -154.39549 494.06427
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320.0000 -158.16549 -154.56235 3.60314 1.98284 -154.45594 490.83816
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325.0000 -157.51982 -153.90162 3.61821 1.99522 -154.25992 513.34721
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330.0000 -158.26842 -154.07206 4.19636 2.01573 -153.93515 524.31893
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335.0000 -158.16280 -153.50027 4.66252 1.98823 -154.37050 515.80226
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340.0000 -158.73077 -154.65624 4.07453 2.01014 -154.02359 530.76890
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345.0000 -158.38575 -154.47547 3.91028 1.96682 -154.70953 501.45224
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350.0000 -159.19901 -154.54210 4.65692 1.98458 -154.42837 514.92227
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355.0000 -158.54056 -154.13885 4.40170 1.98807 -154.37315 517.36393
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360.0000 -158.93947 -154.63495 4.30452 1.99688 -154.23357 524.02062
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365.0000 -158.87192 -154.73153 4.14039 1.95879 -154.83674 486.73433
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370.0000 -158.65632 -154.52714 4.12918 1.95625 -154.87689 483.37201
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375.0000 -158.63325 -154.58633 4.04692 1.97524 -154.57618 496.50191
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380.0000 -158.15308 -154.25008 3.90300 1.96373 -154.75847 477.42951
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385.0000 -158.28954 -154.34663 3.94291 2.03035 -153.70364 524.70132
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390.0000 -157.87247 -154.04940 3.82307 2.01683 -153.91770 515.78530
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395.0000 -156.66658 -153.04956 3.61702 2.01886 -153.88567 482.53475
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400.0000 -157.79750 -153.62968 4.16783 2.03388 -153.64779 496.82676
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405.0000 -157.32980 -153.54767 3.78213 2.04023 -153.54718 502.03185
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410.0000 -157.28774 -153.38204 3.90570 2.06609 -153.13775 502.64417
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415.0000 -157.21820 -152.74394 4.47426 2.09936 -152.61098 521.09552
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420.0000 -157.01875 -152.72740 4.29135 2.08682 -152.80953 535.94730
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425.0000 -157.86163 -152.39223 5.46940 2.10333 -152.54812 582.10728
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430.0000 -158.32137 -153.51508 4.80629 2.06428 -153.16642 558.94675
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435.0000 -157.53901 -154.13648 3.40254 2.03778 -153.58607 521.22522
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440.0000 -158.05987 -154.32310 3.73677 1.99906 -154.19908 498.54974
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445.0000 -159.16476 -154.46074 4.70402 1.97461 -154.58614 477.56160
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450.0000 -158.63143 -154.85354 3.77788 2.00332 -154.13163 530.80218
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455.0000 -159.33072 -155.39677 3.93395 1.92781 -155.32716 469.08089
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460.0000 -158.75204 -155.10100 3.65104 1.91709 -155.49699 457.60032
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465.0000 -158.68488 -154.17527 4.50961 1.95033 -154.97057 476.89634
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470.0000 -158.20936 -154.03302 4.17634 1.98610 -154.40430 514.94446
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475.0000 -158.55602 -154.03516 4.52086 1.97695 -154.54910 477.09655
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480.0000 -158.01009 -153.56843 4.44166 2.02838 -153.73480 518.04933
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485.0000 -158.14151 -153.22350 4.91801 2.05028 -153.38810 527.79186
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490.0000 -157.98489 -154.09501 3.88989 2.02923 -153.72135 535.89799
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495.0000 -158.71132 -154.84319 3.86814 1.96701 -154.70656 461.78665
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500.0000 -158.87580 -154.23702 4.63878 1.98964 -154.34821 481.37806
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MELTING PROCESS: loop number 3 T-loop= 606.00000000000000
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main_MD> interactions number 3 at Temperature= 606.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.53645 -2.69580 0.46932
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force_rgl> df(natom) 3.32045 -2.62312 -1.72300
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505.0000 -156.33552 -151.95760 4.37792 2.09645 -152.65708 574.98213
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510.0000 -157.44147 -152.50705 4.93442 2.15392 -151.74721 580.44579
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515.0000 -157.23603 -151.77597 5.46006 2.14840 -151.83463 597.65386
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520.0000 -156.32029 -151.64868 4.67161 2.16768 -151.52941 613.86203
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525.0000 -156.53179 -152.42040 4.11139 2.14406 -151.90325 585.46344
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530.0000 -156.71649 -151.12432 5.59217 2.17265 -151.45063 612.01971
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535.0000 -156.03007 -151.27372 4.75635 2.18702 -151.22309 610.03182
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540.0000 -156.01603 -150.69499 5.32104 2.20689 -150.90861 638.74680
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545.0000 -156.30880 -150.96404 5.34476 2.20073 -151.00609 638.89370
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550.0000 -156.66757 -151.84562 4.82194 2.19308 -151.12717 604.94333
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555.0000 -155.41761 -151.94403 3.47357 2.12630 -152.18458 538.10298
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560.0000 -155.83417 -151.19894 4.63523 2.14802 -151.84056 544.79979
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565.0000 -155.90098 -151.61202 4.28895 2.18237 -151.29670 583.85050
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570.0000 -155.51136 -151.48662 4.02474 2.15944 -151.65988 555.12661
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575.0000 -155.94526 -151.36123 4.58402 2.18213 -151.30064 580.34203
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580.0000 -156.36271 -151.39900 4.96371 2.18967 -151.18120 580.62228
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585.0000 -156.71931 -151.26994 5.44937 2.13468 -152.05178 575.42034
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590.0000 -157.36042 -152.03809 5.32233 2.17152 -151.46849 591.38188
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595.0000 -156.09595 -151.19874 4.89721 2.11196 -152.41162 538.96246
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600.0000 -155.90207 -151.59375 4.30832 2.16515 -151.56939 588.02860
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605.0000 -156.64237 -152.06238 4.57999 2.14008 -151.96627 564.01620
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610.0000 -156.12999 -150.48584 5.64415 2.21906 -150.71579 612.19476
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615.0000 -156.98047 -151.82109 5.15938 2.14964 -151.81494 567.41980
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620.0000 -156.26567 -152.21268 4.05299 2.12510 -152.20349 553.61787
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625.0000 -156.95649 -152.49700 4.45949 2.13233 -152.08911 567.76760
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630.0000 -156.08353 -151.27887 4.80465 2.14350 -151.91221 573.23238
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635.0000 -157.00144 -151.79879 5.20265 2.14449 -151.89647 565.71693
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640.0000 -156.41116 -152.13627 4.27489 2.12349 -152.22906 534.18534
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645.0000 -155.62683 -151.33558 4.29126 2.14747 -151.84938 542.75459
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650.0000 -157.16368 -152.07991 5.08377 2.17035 -151.48711 580.10823
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655.0000 -155.72652 -150.79516 4.93136 2.14107 -151.95074 550.38856
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660.0000 -155.86389 -150.94048 4.92341 2.21410 -150.79446 616.65139
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665.0000 -156.00143 -151.09726 4.90417 2.21139 -150.83726 632.95761
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670.0000 -156.96211 -151.80152 5.16058 2.16862 -151.51450 607.04654
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675.0000 -155.41802 -150.03870 5.37932 2.23397 -150.47979 663.80538
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680.0000 -155.99762 -151.57236 4.42525 2.21306 -150.81083 660.77682
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685.0000 -155.56161 -150.03587 5.52574 2.20744 -150.89986 633.45389
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690.0000 -155.68262 -151.14701 4.53561 2.20366 -150.95960 598.49968
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695.0000 -155.11697 -149.66231 5.45467 2.25655 -150.12220 634.36317
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700.0000 -155.08966 -149.11892 5.97074 2.31825 -149.14532 686.39105
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705.0000 -154.10060 -150.00017 4.10044 2.29340 -149.53887 619.30913
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710.0000 -156.26978 -150.65778 5.61200 2.25035 -150.22047 630.66504
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715.0000 -156.12704 -151.23477 4.89227 2.19619 -151.07793 623.09723
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720.0000 -156.79124 -151.84620 4.94504 2.14560 -151.87899 569.41705
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725.0000 -155.96078 -151.54929 4.41149 2.16671 -151.54472 582.73611
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730.0000 -156.02316 -151.29040 4.73276 2.16887 -151.51053 568.65696
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735.0000 -155.92856 -150.36257 5.56599 2.17495 -151.41430 582.66400
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740.0000 -156.62759 -152.27295 4.35464 2.20661 -150.91299 611.75258
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745.0000 -155.42327 -149.98028 5.44300 2.18318 -151.28386 598.39961
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750.0000 -155.20079 -148.57192 6.62887 2.26491 -149.98986 669.13667
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MELTING PROCESS: loop number 4 T-loop= 706.00000000000000
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main_MD> interactions number 4 at Temperature= 706.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 4.85860 0.38521 -3.42011
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force_rgl> df(natom) 1.92507 -1.18408 1.33844
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755.0000 -153.66137 -148.93936 4.72201 2.32107 -149.10077 690.03031
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760.0000 -155.43446 -148.98737 6.44710 2.36559 -148.39594 746.21455
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765.0000 -155.01514 -149.24920 5.76594 2.35348 -148.58752 733.32691
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770.0000 -154.54881 -148.23273 6.31609 2.35659 -148.53836 676.93600
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775.0000 -153.72580 -147.56724 6.15855 2.38780 -148.04420 727.01342
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780.0000 -152.63599 -146.81987 5.81612 2.45638 -146.95847 773.18246
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785.0000 -154.12050 -148.75552 5.36498 2.41502 -147.61328 743.57742
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790.0000 -153.99188 -148.27253 5.71935 2.37225 -148.29045 698.33936
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795.0000 -155.23214 -149.97429 5.25786 2.33546 -148.87297 662.28686
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800.0000 -155.29839 -149.00669 6.29170 2.29738 -149.47583 678.61185
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805.0000 -154.41550 -148.32472 6.09078 2.37695 -148.21601 729.02160
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810.0000 -154.31650 -149.73976 4.57673 2.33665 -148.85399 697.48794
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815.0000 -154.61939 -149.34658 5.27281 2.31440 -149.20638 683.26605
|
|
820.0000 -153.89615 -148.35361 5.54254 2.36240 -148.44643 749.45344
|
|
825.0000 -153.51051 -147.90529 5.60522 2.37626 -148.22698 726.61737
|
|
830.0000 -155.45052 -149.39399 6.05653 2.34044 -148.79403 719.34820
|
|
835.0000 -156.26509 -149.87592 6.38917 2.25989 -150.06944 660.69158
|
|
840.0000 -155.66798 -149.71140 5.95657 2.28024 -149.74714 676.24042
|
|
845.0000 -154.53000 -148.98913 5.54087 2.29783 -149.46869 666.89741
|
|
850.0000 -154.53812 -148.15640 6.38172 2.36728 -148.36904 734.19595
|
|
855.0000 -153.54909 -147.49815 6.05094 2.37200 -148.29439 723.58578
|
|
860.0000 -153.88550 -148.07073 5.81477 2.34539 -148.71573 662.10497
|
|
865.0000 -154.99584 -148.63375 6.36209 2.38153 -148.14352 707.17477
|
|
870.0000 -153.64720 -147.24708 6.40012 2.35229 -148.60645 717.26063
|
|
875.0000 -155.10487 -148.60915 6.49572 2.39198 -147.97800 749.42956
|
|
880.0000 -154.73179 -149.12777 5.60402 2.37365 -148.26818 735.24715
|
|
885.0000 -153.91145 -147.95795 5.95351 2.38186 -148.13833 740.51906
|
|
890.0000 -153.85390 -147.67592 6.17798 2.43114 -147.35809 772.84713
|
|
895.0000 -154.30630 -148.66390 5.64240 2.34968 -148.64769 696.80963
|
|
900.0000 -155.00383 -149.03339 5.97044 2.29543 -149.50666 681.00225
|
|
905.0000 -155.33486 -149.92631 5.40855 2.26644 -149.96572 651.73315
|
|
910.0000 -155.14588 -148.91156 6.23431 2.28454 -149.67917 673.45682
|
|
915.0000 -154.30850 -148.71377 5.59473 2.32450 -149.04651 723.40089
|
|
920.0000 -153.97264 -148.37222 5.60042 2.30995 -149.27683 696.03168
|
|
925.0000 -154.01747 -148.92648 5.09099 2.32351 -149.06217 692.38993
|
|
930.0000 -153.91121 -147.30601 6.60520 2.38205 -148.13524 720.90513
|
|
935.0000 -154.13554 -147.83828 6.29726 2.37817 -148.19675 727.84835
|
|
940.0000 -154.00406 -148.85410 5.14995 2.33643 -148.85754 716.51639
|
|
945.0000 -155.18626 -147.54156 7.64470 2.36091 -148.46995 761.45021
|
|
950.0000 -153.31091 -147.23072 6.08018 2.44442 -147.14769 802.48823
|
|
955.0000 -152.97568 -146.47332 6.50236 2.47920 -146.59714 814.08472
|
|
960.0000 -154.17919 -148.30272 5.87648 2.40638 -147.74999 742.99854
|
|
965.0000 -154.54992 -149.08651 5.46341 2.35318 -148.59233 712.32487
|
|
970.0000 -154.15288 -148.07358 6.07929 2.34173 -148.77366 716.61538
|
|
975.0000 -152.90647 -146.64573 6.26074 2.43285 -147.33090 777.36825
|
|
980.0000 -152.37721 -146.23656 6.14065 2.47543 -146.65675 772.90402
|
|
985.0000 -153.41106 -147.08800 6.32305 2.48953 -146.43354 794.52497
|
|
990.0000 -154.36350 -149.31156 5.05195 2.41282 -147.64809 758.10836
|
|
995.0000 -155.33494 -150.12309 5.21184 2.28886 -149.61070 636.04774
|
|
1000.0000 -155.52040 -150.26828 5.25211 2.25464 -150.15258 646.27647
|
|
MELTING PROCESS: loop number 5 T-loop= 806.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 806.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.72445 1.84746 2.30543
|
|
force_rgl> df(natom) -0.05672 -1.66782 0.87595
|
|
1005.0000 -154.37240 -148.07117 6.30123 2.33778 -148.83624 696.71405
|
|
1010.0000 -153.67234 -147.45403 6.21831 2.43912 -147.23173 769.66217
|
|
1015.0000 -153.09492 -146.88396 6.21097 2.47532 -146.65846 808.53264
|
|
1020.0000 -153.75555 -146.63393 7.12161 2.48983 -146.42875 795.28119
|
|
1025.0000 -152.17010 -146.01168 6.15842 2.52081 -145.93824 836.89526
|
|
1030.0000 -152.56057 -146.37969 6.18088 2.52694 -145.84126 825.02376
|
|
1035.0000 -152.22606 -145.10182 7.12424 2.51081 -146.09662 831.56271
|
|
1040.0000 -151.26977 -144.01577 7.25400 2.60646 -144.58221 906.39679
|
|
1045.0000 -152.38785 -145.73433 6.65352 2.62383 -144.30722 879.42924
|
|
1050.0000 -153.59372 -146.97488 6.61885 2.45726 -146.94439 768.64720
|
|
1055.0000 -152.82513 -146.14278 6.68235 2.44209 -147.18460 787.18427
|
|
1060.0000 -152.28914 -145.22303 7.06611 2.48798 -146.45810 827.79747
|
|
1065.0000 -153.68455 -146.29499 7.38957 2.54040 -145.62807 850.84577
|
|
1070.0000 -152.34801 -145.49193 6.85608 2.51690 -146.00020 846.82976
|
|
1075.0000 -153.55400 -145.42654 8.12746 2.56174 -145.29018 861.90761
|
|
1080.0000 -152.50699 -146.62647 5.88052 2.55329 -145.42397 858.93873
|
|
1085.0000 -152.14437 -145.77246 6.37191 2.47159 -146.71761 803.20056
|
|
1090.0000 -153.30437 -146.64529 6.65908 2.48371 -146.52563 783.59365
|
|
1095.0000 -152.61105 -145.80962 6.80143 2.51558 -146.02104 825.08668
|
|
1100.0000 -152.85745 -146.26906 6.58840 2.51172 -146.08225 818.57346
|
|
1105.0000 -152.56239 -146.86861 5.69379 2.49412 -146.36089 793.33817
|
|
1110.0000 -152.87767 -145.55020 7.32747 2.49511 -146.34520 781.90739
|
|
1115.0000 -153.10272 -146.50988 6.59284 2.50768 -146.14623 812.11655
|
|
1120.0000 -151.20802 -144.26756 6.94047 2.61215 -144.49208 914.07348
|
|
1125.0000 -152.76355 -146.75990 6.00366 2.53478 -145.71713 823.71117
|
|
1130.0000 -152.80534 -145.27686 7.52847 2.51432 -146.04105 834.91017
|
|
1135.0000 -153.19578 -145.87862 7.31716 2.53098 -145.77732 845.41761
|
|
1140.0000 -153.80325 -147.50237 6.30089 2.43104 -147.35958 805.16229
|
|
1145.0000 -152.42107 -145.38128 7.03979 2.49931 -146.27861 811.52226
|
|
1150.0000 -152.80744 -145.54812 7.25931 2.54609 -145.53797 863.48982
|
|
1155.0000 -152.49194 -146.85260 5.63934 2.52573 -145.86033 845.23155
|
|
1160.0000 -151.59575 -145.10055 6.49520 2.52179 -145.92275 791.12345
|
|
1165.0000 -153.05753 -145.80990 7.24763 2.52282 -145.90638 839.85998
|
|
1170.0000 -152.56331 -146.23794 6.32538 2.56285 -145.27259 843.23153
|
|
1175.0000 -153.26790 -147.21519 6.05271 2.50762 -146.14717 795.57271
|
|
1180.0000 -153.15288 -146.69156 6.46131 2.43719 -147.26226 772.91092
|
|
1185.0000 -152.37751 -145.89155 6.48596 2.48702 -146.47321 801.27944
|
|
1190.0000 -150.53701 -144.48897 6.04804 2.58723 -144.88661 882.35984
|
|
1195.0000 -152.75757 -145.45554 7.30203 2.57539 -145.07412 872.08921
|
|
1200.0000 -153.16040 -145.37116 7.78924 2.54834 -145.50245 840.47458
|
|
1205.0000 -153.33833 -146.15518 7.18316 2.52733 -145.83497 846.17088
|
|
1210.0000 -153.37153 -147.63468 5.73686 2.47855 -146.60732 796.50338
|
|
1215.0000 -152.99805 -146.10157 6.89648 2.48201 -146.55261 803.62962
|
|
1220.0000 -154.11058 -148.16053 5.95005 2.40839 -147.71819 747.95050
|
|
1225.0000 -152.58631 -146.40176 6.18455 2.44325 -147.16629 773.65651
|
|
1230.0000 -152.60852 -145.39745 7.21107 2.53522 -145.71014 851.40713
|
|
1235.0000 -152.42143 -145.87362 6.54782 2.56379 -145.25774 863.38182
|
|
1240.0000 -153.22364 -146.12028 7.10336 2.55675 -145.36929 818.28717
|
|
1245.0000 -153.09352 -146.77263 6.32089 2.43778 -147.25281 796.19776
|
|
1250.0000 -153.32254 -146.36621 6.95633 2.51058 -146.10032 812.58206
|
|
MELTING PROCESS: loop number 6 T-loop= 906.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 906.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 5.53709 0.22926 3.02724
|
|
force_rgl> df(natom) -2.11171 0.60956 -0.66634
|
|
1255.0000 -151.23137 -145.06111 6.17026 2.56640 -145.21645 888.82658
|
|
1260.0000 -151.02365 -142.79692 8.22672 2.61824 -144.39565 849.37034
|
|
1265.0000 -150.67209 -144.07157 6.60052 2.67835 -143.44400 896.61630
|
|
1270.0000 -152.55105 -144.99991 7.55114 2.63860 -144.07332 894.83701
|
|
1275.0000 -151.77452 -144.32393 7.45059 2.61848 -144.39189 884.03681
|
|
1280.0000 -150.95332 -144.18288 6.77044 2.59823 -144.71256 861.24866
|
|
1285.0000 -151.81469 -144.54856 7.26613 2.59499 -144.76378 885.68288
|
|
1290.0000 -151.29328 -143.86834 7.42494 2.62761 -144.24732 890.85916
|
|
1295.0000 -150.23716 -142.79239 7.44477 2.66528 -143.65088 914.92068
|
|
1300.0000 -151.57856 -143.64988 7.92868 2.70449 -143.03009 946.43749
|
|
1305.0000 -152.38648 -145.71506 6.67142 2.60051 -144.67647 869.66087
|
|
1310.0000 -153.39869 -145.46981 7.92888 2.56428 -145.25009 854.08524
|
|
1315.0000 -151.27345 -143.60168 7.67177 2.62179 -144.33944 895.23347
|
|
1320.0000 -151.64929 -144.59027 7.05901 2.65246 -143.85393 940.27851
|
|
1325.0000 -150.67892 -144.08538 6.59354 2.62403 -144.30393 901.22276
|
|
1330.0000 -150.26304 -142.41818 7.84486 2.66466 -143.66074 888.14918
|
|
1335.0000 -150.69598 -144.77694 5.91904 2.66209 -143.70143 948.12478
|
|
1340.0000 -151.49120 -144.03877 7.45243 2.55502 -145.39663 842.23272
|
|
1345.0000 -150.93539 -143.53012 7.40527 2.64645 -143.94909 903.04491
|
|
1350.0000 -152.55600 -145.53674 7.01926 2.62539 -144.28254 893.39658
|
|
1355.0000 -151.86553 -145.25888 6.60665 2.56613 -145.22069 862.10425
|
|
1360.0000 -152.38209 -144.68473 7.69736 2.58325 -144.94967 875.42828
|
|
1365.0000 -151.20091 -143.66616 7.53475 2.66278 -143.69046 909.79765
|
|
1370.0000 -149.30228 -142.62124 6.68104 2.71147 -142.91962 946.37481
|
|
1375.0000 -151.55933 -144.05939 7.49994 2.67468 -143.50204 939.52941
|
|
1380.0000 -150.20068 -144.02896 6.17172 2.68096 -143.40270 934.31190
|
|
1385.0000 -150.49376 -144.02517 6.46858 2.60568 -144.59455 872.62406
|
|
1390.0000 -151.23708 -143.85405 7.38303 2.66880 -143.59515 903.26023
|
|
1395.0000 -151.88264 -145.35243 6.53021 2.59426 -144.77531 845.68989
|
|
1400.0000 -153.19811 -146.85026 6.34786 2.52365 -145.89327 793.34165
|
|
1405.0000 -153.40363 -146.41850 6.98512 2.48587 -146.49154 778.23815
|
|
1410.0000 -153.39899 -146.32317 7.07582 2.51918 -145.96401 861.38169
|
|
1415.0000 -152.15560 -144.39484 7.76076 2.54568 -145.54455 872.06655
|
|
1420.0000 -150.60141 -142.31699 8.28442 2.73377 -142.56655 979.84627
|
|
1425.0000 -151.39196 -143.34232 8.04963 2.71305 -142.89451 947.86313
|
|
1430.0000 -149.89298 -142.15617 7.73682 2.67972 -143.42231 918.20133
|
|
1435.0000 -151.54448 -144.53369 7.01079 2.70122 -143.08179 897.91707
|
|
1440.0000 -151.96544 -143.40865 8.55679 2.60473 -144.60952 874.61979
|
|
1445.0000 -150.27469 -142.61646 7.65823 2.74601 -142.37264 999.58103
|
|
1450.0000 -152.68860 -144.53842 8.15018 2.74711 -142.35537 1012.24204
|
|
1455.0000 -151.65055 -144.40279 7.24776 2.61701 -144.41508 904.25259
|
|
1460.0000 -150.43492 -143.44576 6.98916 2.68282 -143.37323 924.31802
|
|
1465.0000 -150.85392 -143.26183 7.59209 2.69008 -143.25819 968.37700
|
|
1470.0000 -148.50488 -141.62815 6.87674 2.74582 -142.37566 943.01294
|
|
1475.0000 -149.30402 -141.37446 7.92956 2.72101 -142.76848 938.05026
|
|
1480.0000 -149.55296 -142.07456 7.47840 2.82915 -141.05631 1039.92156
|
|
1485.0000 -151.67434 -144.30887 7.36547 2.65261 -143.85151 947.87296
|
|
1490.0000 -151.83469 -143.87306 7.96163 2.66375 -143.67509 923.86969
|
|
1495.0000 -152.27495 -144.70715 7.56781 2.66486 -143.65752 926.01824
|
|
1500.0000 -151.17608 -143.80187 7.37421 2.58908 -144.85735 888.17817
|
|
MELTING PROCESS: loop number 7 T-loop= 1006.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1006.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.39121 -0.56359 2.65466
|
|
force_rgl> df(natom) -1.71917 -1.87490 0.25287
|
|
1505.0000 -152.11667 -143.77211 8.34456 2.62964 -144.21519 923.26557
|
|
1510.0000 -152.08908 -143.72108 8.36800 2.65109 -143.87562 939.79441
|
|
1515.0000 -149.58446 -141.30928 8.27518 2.78600 -141.73952 1013.38679
|
|
1520.0000 -149.01495 -140.25227 8.76268 2.83614 -140.94574 1063.57768
|
|
1525.0000 -149.35779 -141.32456 8.03323 2.79689 -141.56715 1048.10154
|
|
1530.0000 -150.60541 -142.15833 8.44708 2.80054 -141.50940 1056.08654
|
|
1535.0000 -149.02210 -141.36034 7.66176 2.82535 -141.11656 1029.57639
|
|
1540.0000 -149.45359 -140.83024 8.62335 2.79702 -141.56503 998.18247
|
|
1545.0000 -150.16076 -140.67051 9.49025 2.88826 -140.12047 1133.43049
|
|
1550.0000 -149.45562 -139.42434 10.03128 2.92874 -139.47949 1094.73621
|
|
1555.0000 -149.85513 -143.09050 6.76463 2.78973 -141.68043 1012.98836
|
|
1560.0000 -150.24200 -142.09633 8.14567 2.70096 -143.08604 950.58403
|
|
1565.0000 -149.30843 -140.78739 8.52105 2.75019 -142.30657 970.28962
|
|
1570.0000 -149.78565 -139.92824 9.85741 2.88391 -140.18942 1073.66424
|
|
1575.0000 -149.71046 -141.18264 8.52782 2.83103 -141.02655 1073.61895
|
|
1580.0000 -150.35753 -142.67980 7.67773 2.80836 -141.38554 1041.42055
|
|
1585.0000 -150.14344 -141.94778 8.19566 2.79349 -141.62094 1004.98416
|
|
1590.0000 -150.05695 -141.74914 8.30781 2.78858 -141.69872 1053.39537
|
|
1595.0000 -149.28204 -142.54581 6.73623 2.74059 -142.45847 1000.67724
|
|
1600.0000 -150.70821 -143.58954 7.11867 2.69251 -143.21969 939.63444
|
|
1605.0000 -151.34551 -142.16470 9.18081 2.74750 -142.34916 988.53647
|
|
1610.0000 -150.44679 -141.67564 8.77115 2.80210 -141.48464 1031.96106
|
|
1615.0000 -151.65399 -142.94957 8.70442 2.70310 -143.05210 942.78866
|
|
1620.0000 -148.82947 -141.68301 7.14646 2.68351 -143.36231 950.30305
|
|
1625.0000 -148.68647 -139.85499 8.83147 2.85663 -140.62124 1031.22630
|
|
1630.0000 -148.04182 -138.93874 9.10308 2.90862 -139.79819 1063.11467
|
|
1635.0000 -150.66837 -142.60014 8.06823 2.86800 -140.44124 1067.98873
|
|
1640.0000 -151.81664 -144.48495 7.33169 2.67673 -143.46965 975.89323
|
|
1645.0000 -149.25309 -140.66207 8.59102 2.82052 -141.19293 1033.57209
|
|
1650.0000 -149.12093 -141.60548 7.51544 2.80645 -141.41581 1009.60219
|
|
1655.0000 -149.10129 -141.61496 7.48633 2.79859 -141.54019 1022.54233
|
|
1660.0000 -150.47866 -141.93885 8.53982 2.78492 -141.75670 1019.73046
|
|
1665.0000 -149.40944 -142.77067 6.63877 2.72692 -142.67494 989.40699
|
|
1670.0000 -150.54913 -143.26430 7.28484 2.71724 -142.82816 974.35044
|
|
1675.0000 -151.22253 -143.00991 8.21262 2.68577 -143.32645 955.48412
|
|
1680.0000 -150.05021 -140.55189 9.49832 2.74904 -142.32473 1003.19799
|
|
1685.0000 -151.25625 -142.30192 8.95432 2.83237 -141.00539 1081.57907
|
|
1690.0000 -151.52481 -143.28511 8.23970 2.71497 -142.86420 960.96708
|
|
1695.0000 -148.43649 -140.04620 8.39029 2.77774 -141.87027 1041.58699
|
|
1700.0000 -149.69383 -141.35718 8.33664 2.84564 -140.79525 1080.07849
|
|
1705.0000 -149.75451 -141.36486 8.38965 2.83312 -140.99344 1032.81956
|
|
1710.0000 -151.06027 -141.86573 9.19454 2.76132 -142.13031 1001.63219
|
|
1715.0000 -150.15957 -142.20933 7.95025 2.77940 -141.84402 1015.63587
|
|
1720.0000 -151.53529 -143.95456 7.58073 2.73494 -142.54796 988.29578
|
|
1725.0000 -151.07537 -143.13020 7.94518 2.66629 -143.63497 902.58182
|
|
1730.0000 -151.36671 -142.38388 8.98283 2.75865 -142.17263 1021.69562
|
|
1735.0000 -152.20410 -143.44328 8.76082 2.65247 -143.85374 918.51590
|
|
1740.0000 -149.21198 -140.82783 8.38415 2.79436 -141.60720 993.91622
|
|
1745.0000 -149.84177 -142.11333 7.72844 2.77321 -141.94204 1000.73968
|
|
1750.0000 -150.79357 -141.95119 8.84238 2.76751 -142.03231 1002.89871
|
|
MELTING PROCESS: loop number 8 T-loop= 1106.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1106.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.39231 1.63188 -2.81327
|
|
force_rgl> df(natom) 1.64524 3.79250 2.14904
|
|
1755.0000 -149.02002 -140.51828 8.50174 2.80266 -141.47584 1016.88962
|
|
1760.0000 -149.30121 -140.46749 8.83372 2.88098 -140.23580 1074.58189
|
|
1765.0000 -148.62367 -139.22132 9.40235 2.91722 -139.66198 1056.20540
|
|
1770.0000 -147.72036 -137.73370 9.98666 2.99608 -138.41331 1139.64377
|
|
1775.0000 -146.89527 -137.73272 9.16255 3.07144 -137.22027 1208.58073
|
|
1780.0000 -147.91005 -139.38852 8.52152 2.98904 -138.52480 1154.92174
|
|
1785.0000 -148.63656 -139.03555 9.60101 2.96176 -138.95674 1144.21001
|
|
1790.0000 -148.86416 -140.55892 8.30524 2.83431 -140.97473 1065.60058
|
|
1795.0000 -147.51204 -138.95923 8.55282 2.90348 -139.87950 1093.62362
|
|
1800.0000 -147.34701 -138.24728 9.09973 3.00313 -138.30171 1106.87780
|
|
1805.0000 -146.83483 -137.60792 9.22690 3.01308 -138.14428 1182.85895
|
|
1810.0000 -150.15871 -140.94451 9.21420 2.98672 -138.56159 1170.97084
|
|
1815.0000 -149.82619 -141.21484 8.61135 2.87487 -140.33250 1072.64581
|
|
1820.0000 -149.39207 -140.35185 9.04023 2.82411 -141.13622 997.76590
|
|
1825.0000 -146.67960 -138.16779 8.51181 2.99852 -138.37473 1163.61126
|
|
1830.0000 -149.40557 -139.23039 10.17519 3.01791 -138.06768 1170.16835
|
|
1835.0000 -150.91767 -141.41340 9.50428 2.82970 -141.04761 1038.60824
|
|
1840.0000 -150.40852 -142.67391 7.73460 2.67788 -143.45133 946.28696
|
|
1845.0000 -149.73165 -140.11896 9.61270 2.82151 -141.17729 1004.38585
|
|
1850.0000 -150.00603 -139.32817 10.67786 2.88938 -140.10277 1070.09640
|
|
1855.0000 -149.40535 -140.11773 9.28762 2.94816 -139.17201 1133.94750
|
|
1860.0000 -147.87701 -139.01406 8.86295 3.02016 -138.03209 1177.39668
|
|
1865.0000 -148.64514 -139.55343 9.09171 2.94614 -139.20399 1109.58072
|
|
1870.0000 -147.03146 -137.79936 9.23210 2.89271 -140.04997 1065.45318
|
|
1875.0000 -147.65333 -138.95912 8.69422 3.07727 -137.12788 1251.56435
|
|
1880.0000 -149.69635 -141.70928 7.98707 2.82686 -141.09261 1055.48026
|
|
1885.0000 -149.15803 -141.32751 7.83051 2.80132 -141.49700 1034.71842
|
|
1890.0000 -149.67461 -140.76918 8.90543 2.85446 -140.65556 1030.47151
|
|
1895.0000 -150.07347 -140.71583 9.35765 2.88940 -140.10239 1063.25525
|
|
1900.0000 -146.08905 -137.49603 8.59302 2.97729 -138.71082 1140.86522
|
|
1905.0000 -150.32837 -141.09566 9.23271 2.89497 -140.01419 1064.38007
|
|
1910.0000 -149.11900 -138.22603 10.89297 2.87597 -140.31500 1081.17273
|
|
1915.0000 -148.68893 -138.82508 9.86385 2.98207 -138.63516 1194.15460
|
|
1920.0000 -147.87301 -138.08841 9.78460 2.94752 -139.18223 1131.07038
|
|
1925.0000 -148.29568 -139.17789 9.11779 2.98414 -138.60249 1138.21452
|
|
1930.0000 -147.86508 -138.53564 9.32944 2.93600 -139.36459 1101.89393
|
|
1935.0000 -148.29067 -138.39575 9.89492 2.94262 -139.25975 1140.11169
|
|
1940.0000 -148.23761 -140.10415 8.13345 2.94379 -139.24124 1151.35850
|
|
1945.0000 -148.43985 -140.15764 8.28221 2.92176 -139.59008 1112.41169
|
|
1950.0000 -149.75380 -140.12844 9.62536 2.88032 -140.24612 1050.22353
|
|
1955.0000 -148.70353 -138.95735 9.74618 2.98277 -138.62412 1184.96694
|
|
1960.0000 -149.76355 -139.37357 10.38998 2.93935 -139.31152 1124.28775
|
|
1965.0000 -149.22113 -140.10597 9.11516 2.96337 -138.93131 1135.94687
|
|
1970.0000 -149.24417 -139.81878 9.42539 2.97419 -138.75995 1113.73632
|
|
1975.0000 -149.37481 -139.79651 9.57829 2.86007 -140.56677 1069.87015
|
|
1980.0000 -149.87946 -140.73368 9.14578 2.85838 -140.59352 1068.33400
|
|
1985.0000 -150.94958 -142.98195 7.96763 2.76216 -142.11701 994.31489
|
|
1990.0000 -149.62787 -140.12571 9.50217 2.90147 -139.91134 1081.97317
|
|
1995.0000 -147.69719 -138.69482 9.00237 2.87687 -140.30081 1078.81590
|
|
2000.0000 -148.75032 -140.17945 8.57087 2.92313 -139.56845 1107.09099
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 2.1304156 [s].
|
|
main_MD> Deallocating global variables
|