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_91.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 = 91 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: 91 9100
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main_MD> Size of nv and nvoiz: 91 9100
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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 = 91
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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> 8.3007284515126720E-002 -3.0007942500001147E-002 6.6964855751956043E-002 initial drift of cluster / NP1 for coalescence
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init> 0.29725826794484889 0.32182114547666996 0.30200682485422720 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8873039680639251E-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) -1.36926 2.66388 1.89125
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force_rgl> df(natom) -0.21026 1.21168 -0.52437
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preparo> THERMALIZATION PROCESS AT 308.23554118783574
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -231.96149073475451 3.5904943680303334 -235.55198510278484 3.7930047292162488E-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= 409.00000000000000
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main_MD> interactions number 1 at Temperature= 409.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.53285 0.74192 -0.15807
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force_rgl> df(natom) -2.07967 -2.96500 -3.97249
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5.0000 -235.32783 -229.92554 5.40228 1.85466 -230.92742 360.72479
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10.0000 -234.59955 -229.84196 4.75759 1.89183 -230.17554 386.72172
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15.0000 -233.71151 -229.77538 3.93612 1.90658 -229.87708 399.54184
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20.0000 -234.92892 -229.93768 4.99124 1.89938 -230.02265 393.30405
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25.0000 -234.14367 -228.44405 5.69962 1.93797 -229.24194 423.93177
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30.0000 -233.56422 -228.37629 5.18792 1.94032 -229.19444 421.56052
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35.0000 -233.54181 -229.19207 4.34974 1.97620 -228.46849 435.73372
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40.0000 -234.84739 -230.15456 4.69283 1.91100 -229.78759 398.78508
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45.0000 -234.41938 -229.09847 5.32091 1.91324 -229.74224 408.07377
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50.0000 -234.15639 -229.25855 4.89784 1.93275 -229.34769 416.69368
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55.0000 -234.53027 -229.84117 4.68910 1.90950 -229.81791 405.94285
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60.0000 -234.09924 -228.40659 5.69266 1.93370 -229.32846 420.87534
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65.0000 -234.74254 -229.61379 5.12875 1.94734 -229.05252 428.26072
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70.0000 -234.35083 -229.87300 4.47784 1.93834 -229.23444 421.66103
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75.0000 -234.08586 -229.19284 4.89302 1.92299 -229.54517 400.64004
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80.0000 -234.99862 -230.41264 4.58598 1.92965 -229.41041 422.71281
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85.0000 -234.19239 -229.90195 4.29044 1.89324 -230.14704 387.19274
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90.0000 -234.27666 -229.53891 4.73775 1.92550 -229.49419 412.29473
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95.0000 -234.58275 -229.78456 4.79819 1.93258 -229.35105 421.19104
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100.0000 -234.76631 -230.42380 4.34251 1.88341 -230.34583 382.53435
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105.0000 -234.84198 -230.16433 4.67766 1.86981 -230.62106 373.65505
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110.0000 -234.02844 -228.85586 5.17258 1.93288 -229.34489 419.44229
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115.0000 -234.21515 -229.29700 4.91815 1.95706 -228.85579 434.93249
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120.0000 -234.50712 -228.91880 5.58832 1.92791 -229.44552 414.21966
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125.0000 -234.96447 -230.19422 4.77025 1.90958 -229.81630 402.49396
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130.0000 -234.59317 -230.23399 4.35918 1.88825 -230.24801 386.35844
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135.0000 -234.23684 -228.93997 5.29687 1.90594 -229.89010 398.66687
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140.0000 -235.18659 -229.96667 5.21992 1.90910 -229.82609 400.26606
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145.0000 -234.86639 -230.58821 4.27818 1.88860 -230.24083 388.05832
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150.0000 -234.74076 -229.87366 4.86709 1.88788 -230.25534 386.26197
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155.0000 -234.42710 -229.77775 4.64935 1.93910 -229.21910 424.89943
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160.0000 -234.70608 -229.75561 4.95046 1.88976 -230.21741 385.70757
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165.0000 -234.94472 -230.76037 4.18435 1.89497 -230.11205 390.39325
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170.0000 -235.31572 -230.82689 4.48883 1.89544 -230.10236 389.46337
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175.0000 -235.56645 -230.78929 4.77716 1.87090 -230.59900 372.84613
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180.0000 -234.64120 -229.74855 4.89265 1.89181 -230.17590 391.74735
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185.0000 -234.74111 -228.75331 5.98780 1.94370 -229.12599 431.09503
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190.0000 -233.90597 -229.52072 4.38525 1.94681 -229.06315 427.70668
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195.0000 -233.88167 -229.16953 4.71214 1.92151 -229.57492 410.79932
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200.0000 -235.06771 -230.20677 4.86094 1.90987 -229.81045 398.71950
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205.0000 -233.90855 -228.93186 4.97668 1.92920 -229.41953 414.60864
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210.0000 -233.77030 -228.58113 5.18917 1.96027 -228.79090 441.89350
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215.0000 -233.45661 -228.57071 4.88591 1.95923 -228.81187 432.36376
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220.0000 -233.99036 -228.86906 5.12130 1.96304 -228.73480 439.86407
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225.0000 -234.52439 -228.97804 5.54635 1.93728 -229.25594 425.87673
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230.0000 -234.41837 -229.78815 4.63023 1.93352 -229.33210 428.00098
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235.0000 -234.21065 -230.00555 4.20510 1.88772 -230.25870 383.41757
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240.0000 -234.64233 -229.94195 4.70038 1.90045 -230.00105 394.91598
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245.0000 -234.62366 -230.01528 4.60838 1.91975 -229.61059 409.45944
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250.0000 -234.16804 -229.55999 4.60806 1.93077 -229.38763 414.68782
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MELTING PROCESS: loop number 2 T-loop= 509.00000000000000
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main_MD> interactions number 2 at Temperature= 509.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.49354 -0.75184 1.21613
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force_rgl> df(natom) 1.79885 -0.56377 -1.66188
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255.0000 -233.02453 -226.75730 6.26723 2.01940 -227.59453 490.14208
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260.0000 -232.53949 -224.88477 7.65472 2.09962 -225.97149 540.31832
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265.0000 -232.72798 -226.02880 6.69918 2.10371 -225.88878 537.41675
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270.0000 -233.25672 -226.36623 6.89048 2.06424 -226.68745 508.44358
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275.0000 -233.30613 -227.61927 5.68686 2.06528 -226.66627 513.90920
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280.0000 -232.72411 -227.47599 5.24812 2.03965 -227.18484 501.14261
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285.0000 -233.28991 -227.18546 6.10446 2.04522 -227.07226 499.23275
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290.0000 -232.56688 -226.19909 6.36779 2.08244 -226.31911 528.09692
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295.0000 -231.72575 -225.51572 6.21003 2.08392 -226.28917 520.32768
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300.0000 -231.42344 -224.74812 6.67532 2.13119 -225.33292 549.39438
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305.0000 -232.58932 -226.11477 6.47455 2.09230 -226.11958 532.73429
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310.0000 -233.19397 -226.57653 6.61744 2.07387 -226.49264 520.32495
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315.0000 -232.49519 -227.29087 5.20432 2.05735 -226.82670 511.46627
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320.0000 -231.99039 -226.37185 5.61854 2.06516 -226.66885 514.45027
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325.0000 -232.30235 -227.20122 5.10113 2.06444 -226.68326 511.31349
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330.0000 -232.14422 -226.42940 5.71482 2.07306 -226.50892 513.14804
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335.0000 -231.69542 -225.60780 6.08762 2.12441 -225.46995 537.00377
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340.0000 -231.63107 -224.17201 7.45906 2.16171 -224.71535 554.20873
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345.0000 -231.73642 -225.52679 6.20964 2.16012 -224.74749 538.08130
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350.0000 -232.21294 -226.81522 5.39773 2.09310 -226.10347 495.62032
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355.0000 -232.70163 -226.50402 6.19761 2.04489 -227.07895 484.93089
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360.0000 -232.09395 -225.83653 6.25742 2.09226 -226.12050 479.09963
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365.0000 -231.93271 -226.39303 5.53968 2.10410 -225.88100 493.36916
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370.0000 -231.93702 -226.45835 5.47867 2.08540 -226.25929 494.11725
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375.0000 -232.29802 -225.40823 6.88979 2.06893 -226.59246 508.49561
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380.0000 -232.77154 -227.46232 5.30921 2.06285 -226.71555 516.14102
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385.0000 -232.44110 -226.86110 5.58000 2.06376 -226.69712 509.87603
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390.0000 -233.42079 -227.02726 6.39353 2.04163 -227.14472 482.28414
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395.0000 -233.52376 -226.66216 6.86160 2.04965 -226.98260 500.36613
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400.0000 -233.39199 -227.54302 5.84897 2.05407 -226.89307 511.94865
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405.0000 -233.40802 -227.28661 6.12141 2.03298 -227.31973 500.00244
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410.0000 -233.39692 -227.89010 5.50682 1.98762 -228.23757 464.51434
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415.0000 -233.71280 -228.02053 5.69228 1.98400 -228.31069 463.16211
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420.0000 -233.21473 -227.16238 6.05234 2.03171 -227.34553 498.91166
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425.0000 -233.03943 -227.08970 5.94973 2.02597 -227.46170 494.52452
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430.0000 -232.48314 -226.43446 6.04868 2.09090 -226.14794 539.72144
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435.0000 -232.49328 -226.04062 6.45266 2.07815 -226.40596 534.78444
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440.0000 -232.11940 -225.61803 6.50137 2.12343 -225.48981 558.93484
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445.0000 -232.14451 -225.20361 6.94090 2.11492 -225.66201 542.55695
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450.0000 -232.69984 -227.02751 5.67233 2.11604 -225.63942 556.01781
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455.0000 -232.59872 -226.44532 6.15340 2.04170 -227.14342 500.29159
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460.0000 -232.71298 -226.55044 6.16254 2.07547 -226.46020 528.78110
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465.0000 -233.51168 -227.41721 6.09446 2.04461 -227.08461 504.35096
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470.0000 -233.39735 -227.17436 6.22299 2.04357 -227.10550 507.17065
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475.0000 -232.56018 -226.15010 6.41008 2.05035 -226.96847 510.94179
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480.0000 -232.65544 -226.10859 6.54685 2.06324 -226.70770 522.62974
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485.0000 -233.32834 -226.50136 6.82698 2.04691 -227.03805 507.44820
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490.0000 -232.39468 -226.14448 6.25020 2.05862 -226.80112 520.07034
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495.0000 -233.44569 -227.04274 6.40295 2.05646 -226.84487 512.21943
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500.0000 -232.43351 -226.32154 6.11197 2.05530 -226.86834 513.00092
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MELTING PROCESS: loop number 3 T-loop= 609.00000000000000
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main_MD> interactions number 3 at Temperature= 609.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.86072 -0.56628 3.38793
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force_rgl> df(natom) 3.46372 -0.54993 -0.57680
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505.0000 -230.87100 -224.71686 6.15414 2.12093 -225.54049 550.13923
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510.0000 -229.81282 -222.99858 6.81424 2.20372 -223.86555 581.76448
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515.0000 -229.43542 -222.65491 6.78051 2.23214 -223.29048 581.88178
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520.0000 -230.15912 -223.26599 6.89313 2.27149 -222.49434 597.07664
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525.0000 -230.13485 -223.18596 6.94889 2.21935 -223.54926 555.41554
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530.0000 -228.47485 -221.63441 6.84043 2.28299 -222.26167 603.07411
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535.0000 -229.92996 -222.20667 7.72328 2.31708 -221.57212 644.08760
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540.0000 -229.49159 -222.78672 6.70487 2.25549 -222.81819 561.79956
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545.0000 -229.88530 -222.57812 7.30718 2.28300 -222.26156 592.58359
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550.0000 -228.58279 -221.90714 6.67565 2.28692 -222.18222 582.48809
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555.0000 -229.07367 -222.26482 6.80885 2.29445 -222.02992 596.11851
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560.0000 -228.90848 -222.62927 6.27920 2.26179 -222.69068 585.07360
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565.0000 -229.31332 -221.52093 7.79239 2.27339 -222.45603 589.18437
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570.0000 -230.13039 -222.05459 8.07581 2.29024 -222.11509 581.10097
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575.0000 -227.41222 -221.43074 5.98148 2.31797 -221.55409 608.01395
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580.0000 -228.24638 -221.04925 7.19713 2.37804 -220.33870 651.25742
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585.0000 -229.53772 -222.31982 7.21791 2.30996 -221.71603 600.54100
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590.0000 -228.65933 -221.56115 7.09818 2.28918 -222.13657 578.79225
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595.0000 -228.81938 -222.76109 6.05829 2.28417 -222.23783 588.62450
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600.0000 -229.66034 -222.52852 7.13181 2.25510 -222.82599 583.06819
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605.0000 -229.33378 -222.63707 6.69671 2.25826 -222.76211 573.66557
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610.0000 -229.11255 -222.13589 6.97666 2.27653 -222.39251 580.35836
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615.0000 -229.16435 -221.55989 7.60446 2.30829 -221.74992 602.03327
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620.0000 -228.83820 -221.37126 7.46695 2.32662 -221.37902 636.03948
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625.0000 -229.24235 -223.14744 6.09491 2.29732 -221.97178 604.80628
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630.0000 -229.15223 -222.06717 7.08506 2.25976 -222.73169 566.97160
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635.0000 -227.91695 -220.09576 7.82119 2.33088 -221.29279 623.31500
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640.0000 -227.72015 -219.58545 8.13470 2.39676 -219.96009 674.27630
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645.0000 -227.68591 -219.43776 8.24815 2.42183 -219.45286 666.65747
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650.0000 -229.96691 -223.04931 6.91760 2.30948 -221.72580 585.75100
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655.0000 -229.05684 -223.20819 5.84865 2.28048 -222.31249 573.45524
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660.0000 -227.45651 -220.98835 6.46816 2.30092 -221.89905 587.62668
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665.0000 -228.19767 -221.36503 6.83264 2.34555 -220.99614 612.13671
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670.0000 -228.78966 -221.50757 7.28209 2.34242 -221.05947 609.67847
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675.0000 -227.65876 -220.36057 7.29819 2.37387 -220.42312 617.89293
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680.0000 -226.55715 -219.45962 7.09753 2.38317 -220.23488 631.31566
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685.0000 -228.54590 -221.08730 7.45860 2.38241 -220.25034 637.62449
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690.0000 -228.87007 -222.60481 6.26527 2.32041 -221.50461 594.96853
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695.0000 -228.77869 -220.90760 7.87109 2.31705 -221.57256 602.73896
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700.0000 -229.05394 -221.66713 7.38680 2.32331 -221.44595 596.78629
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705.0000 -227.99551 -220.48030 7.51521 2.34858 -220.93478 625.25576
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710.0000 -228.48823 -219.84976 8.63847 2.39545 -219.98643 646.23822
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715.0000 -228.46373 -220.62592 7.83782 2.37002 -220.50099 636.83539
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720.0000 -227.51672 -220.67977 6.83695 2.36044 -220.69486 627.23686
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725.0000 -228.31235 -220.38513 7.92722 2.37298 -220.44103 625.99555
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730.0000 -228.28802 -220.87828 7.40974 2.37444 -220.41151 615.16113
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735.0000 -228.65525 -221.24276 7.41249 2.32611 -221.38943 601.35887
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740.0000 -228.22742 -220.89099 7.33643 2.34640 -220.97896 624.35796
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745.0000 -228.11184 -220.51116 7.60068 2.36088 -220.68601 648.27294
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750.0000 -228.71487 -222.57183 6.14304 2.34724 -220.96177 635.69801
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MELTING PROCESS: loop number 4 T-loop= 709.00000000000000
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main_MD> interactions number 4 at Temperature= 709.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.62168 4.34467 0.84770
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force_rgl> df(natom) -1.68037 1.03020 -2.83881
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755.0000 -226.32095 -218.74373 7.57721 2.32964 -221.31798 619.91593
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760.0000 -226.40081 -217.34828 9.05254 2.45362 -218.80964 693.84317
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765.0000 -225.11633 -217.00091 8.11541 2.52079 -217.45064 720.38661
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770.0000 -226.68046 -218.12254 8.55792 2.52409 -217.38384 734.70413
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775.0000 -227.00295 -218.18996 8.81299 2.49459 -217.98076 705.91071
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780.0000 -227.37347 -219.15175 8.22172 2.46519 -218.57566 687.27465
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785.0000 -225.72040 -216.78762 8.93278 2.51547 -217.55828 724.65537
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790.0000 -225.11580 -216.79261 8.32319 2.54295 -217.00245 742.76299
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795.0000 -226.42081 -216.44702 9.97379 2.58505 -216.15058 758.40376
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800.0000 -227.17821 -218.44122 8.73699 2.52104 -217.44565 723.01575
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805.0000 -228.30174 -220.45348 7.84826 2.44208 -219.04312 681.22442
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810.0000 -226.02527 -217.54432 8.48095 2.45403 -218.80127 698.27045
|
|
815.0000 -226.70690 -218.67386 8.03305 2.51570 -217.55374 726.26316
|
|
820.0000 -226.86425 -219.49054 7.37371 2.47728 -218.33093 704.68531
|
|
825.0000 -228.49886 -220.06522 8.43365 2.42747 -219.33863 662.18384
|
|
830.0000 -226.90660 -218.41753 8.48907 2.45317 -218.81865 687.67487
|
|
835.0000 -226.87615 -218.04748 8.82866 2.48202 -218.23500 703.70193
|
|
840.0000 -226.60577 -218.29726 8.30851 2.45605 -218.76057 691.35103
|
|
845.0000 -227.00863 -218.95429 8.05435 2.46348 -218.61022 688.45952
|
|
850.0000 -227.18914 -219.40687 7.78227 2.44997 -218.88347 682.18242
|
|
855.0000 -226.85643 -218.46823 8.38821 2.43773 -219.13103 688.82720
|
|
860.0000 -224.64842 -215.43808 9.21034 2.56028 -216.65185 724.71627
|
|
865.0000 -225.94151 -216.48339 9.45812 2.60680 -215.71063 760.81059
|
|
870.0000 -227.03738 -217.95660 9.08078 2.48566 -218.16145 717.21460
|
|
875.0000 -227.13555 -218.06921 9.06634 2.51940 -217.47884 729.75649
|
|
880.0000 -226.20641 -218.09515 8.11126 2.49305 -218.01188 708.20645
|
|
885.0000 -226.01926 -217.79136 8.22790 2.49276 -218.01787 703.28288
|
|
890.0000 -226.48469 -218.44663 8.03806 2.52777 -217.30942 732.09484
|
|
895.0000 -225.97876 -218.20094 7.77782 2.49468 -217.97891 711.94672
|
|
900.0000 -227.93141 -220.24001 7.69140 2.43511 -219.18408 680.04098
|
|
905.0000 -226.69265 -218.32589 8.36676 2.41819 -219.52641 673.18430
|
|
910.0000 -226.04407 -216.53783 9.50624 2.54393 -216.98247 754.36528
|
|
915.0000 -225.36525 -217.96155 7.40370 2.54895 -216.88103 749.33560
|
|
920.0000 -226.14250 -218.43462 7.70788 2.50949 -217.67939 691.59051
|
|
925.0000 -225.79065 -218.40824 7.38241 2.48175 -218.24052 666.43439
|
|
930.0000 -227.94163 -219.34749 8.59414 2.47886 -218.29894 708.10312
|
|
935.0000 -227.43607 -219.63702 7.79905 2.40648 -219.76345 664.31054
|
|
940.0000 -227.45995 -219.82486 7.63509 2.40497 -219.79387 652.37839
|
|
945.0000 -225.86000 -218.03206 7.82794 2.51379 -217.59233 713.63465
|
|
950.0000 -226.90649 -219.81046 7.09603 2.47041 -218.46995 695.03213
|
|
955.0000 -227.21394 -220.33586 6.87808 2.43974 -219.09048 696.84119
|
|
960.0000 -225.65758 -216.80992 8.84765 2.42701 -219.34805 691.92219
|
|
965.0000 -227.85579 -218.68545 9.17034 2.49241 -218.02482 714.41518
|
|
970.0000 -225.12063 -217.87064 7.24998 2.47903 -218.29548 726.12770
|
|
975.0000 -225.40995 -216.39888 9.01107 2.51782 -217.51087 716.17124
|
|
980.0000 -226.72470 -218.19056 8.53415 2.59438 -215.96182 764.30620
|
|
985.0000 -225.70932 -217.00459 8.70473 2.55562 -216.74604 754.03619
|
|
990.0000 -225.71039 -218.15819 7.55220 2.51906 -217.48575 706.74982
|
|
995.0000 -226.22107 -217.88281 8.33826 2.48459 -218.18305 679.27004
|
|
1000.0000 -226.46226 -217.79342 8.66883 2.47340 -218.40954 684.76563
|
|
MELTING PROCESS: loop number 5 T-loop= 809.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 809.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.07893 0.29235 -1.65967
|
|
force_rgl> df(natom) -0.02464 -1.89865 2.41569
|
|
1005.0000 -226.16702 -218.74617 7.42085 2.48203 -218.23479 717.29600
|
|
1010.0000 -226.29336 -217.29972 8.99364 2.50320 -217.80647 731.79144
|
|
1015.0000 -225.25856 -214.61371 10.64485 2.57847 -216.28378 773.18731
|
|
1020.0000 -223.82569 -215.16436 8.66133 2.63905 -215.05820 800.76274
|
|
1025.0000 -224.70366 -215.02039 9.68327 2.65970 -214.64031 818.90003
|
|
1030.0000 -223.73451 -213.08323 10.65128 2.67628 -214.30496 822.02211
|
|
1035.0000 -223.36685 -215.60685 7.76000 2.69402 -213.94599 834.34191
|
|
1040.0000 -224.82002 -215.90146 8.91856 2.59077 -216.03493 791.02347
|
|
1045.0000 -224.27353 -216.38560 7.88793 2.58961 -216.05842 767.21255
|
|
1050.0000 -224.59503 -215.77551 8.81952 2.59603 -215.92847 769.21358
|
|
1055.0000 -225.74647 -216.42674 9.31973 2.56983 -216.45851 765.99313
|
|
1060.0000 -224.74514 -213.45942 11.28572 2.63147 -215.21139 778.14734
|
|
1065.0000 -225.81661 -215.61650 10.20011 2.65127 -214.81095 817.79893
|
|
1070.0000 -224.96562 -214.87446 10.09117 2.62065 -215.43030 783.45157
|
|
1075.0000 -224.36626 -214.81426 9.55200 2.68000 -214.22956 822.71609
|
|
1080.0000 -224.49276 -215.16995 9.32280 2.65124 -214.81149 804.22665
|
|
1085.0000 -223.69589 -212.53435 11.16154 2.69718 -213.88196 852.34172
|
|
1090.0000 -224.34706 -213.39446 10.95260 2.67756 -214.27900 853.05749
|
|
1095.0000 -224.68715 -215.57032 9.11683 2.64770 -214.88302 810.98729
|
|
1100.0000 -223.85339 -213.74825 10.10514 2.64254 -214.98751 801.28603
|
|
1105.0000 -223.87498 -214.53089 9.34409 2.69548 -213.91640 831.52470
|
|
1110.0000 -224.12074 -215.66279 8.45795 2.60445 -215.75803 777.99004
|
|
1115.0000 -225.92651 -217.22064 8.70587 2.54997 -216.86025 740.23278
|
|
1120.0000 -224.30556 -214.17908 10.12649 2.57227 -216.40909 748.84237
|
|
1125.0000 -223.99512 -213.06642 10.92870 2.70497 -213.72443 854.82836
|
|
1130.0000 -223.99521 -213.65891 10.33630 2.72947 -213.22879 847.07055
|
|
1135.0000 -223.47153 -213.89134 9.58020 2.64059 -215.02697 785.33023
|
|
1140.0000 -222.61187 -212.45776 10.15411 2.70040 -213.81696 822.01472
|
|
1145.0000 -222.51111 -213.16018 9.35093 2.75369 -212.73885 874.92522
|
|
1150.0000 -222.33970 -212.87928 9.46042 2.73879 -213.04023 852.15470
|
|
1155.0000 -223.47274 -214.05157 9.42117 2.70058 -213.81324 811.33958
|
|
1160.0000 -224.02406 -214.76583 9.25822 2.74295 -212.95617 859.74453
|
|
1165.0000 -223.77048 -214.68012 9.09037 2.69809 -213.86374 835.44417
|
|
1170.0000 -222.68025 -212.45904 10.22121 2.72531 -213.31298 847.54039
|
|
1175.0000 -223.93952 -214.78207 9.15744 2.69135 -214.00005 848.40960
|
|
1180.0000 -223.46046 -214.95038 8.51008 2.63803 -215.07867 799.54253
|
|
1185.0000 -224.33291 -214.62907 9.70385 2.66234 -214.58689 813.33374
|
|
1190.0000 -222.64617 -213.89087 8.75530 2.68644 -214.09925 816.45853
|
|
1195.0000 -222.10743 -212.23031 9.87712 2.70873 -213.64844 841.48293
|
|
1200.0000 -223.92200 -214.39421 9.52779 2.65850 -214.66469 805.49160
|
|
1205.0000 -223.80946 -213.99457 9.81489 2.66936 -214.44485 810.84666
|
|
1210.0000 -223.94494 -213.91191 10.03303 2.66150 -214.60390 808.32649
|
|
1215.0000 -225.27020 -215.35047 9.91973 2.65624 -214.71034 803.49847
|
|
1220.0000 -225.03987 -215.49346 9.54641 2.60775 -215.69144 767.41848
|
|
1225.0000 -223.35989 -213.51021 9.84968 2.64294 -214.97952 778.23157
|
|
1230.0000 -223.40216 -213.52655 9.87561 2.74596 -212.89519 886.14839
|
|
1235.0000 -224.37158 -214.70332 9.66825 2.67118 -214.40798 805.34995
|
|
1240.0000 -225.68846 -214.62747 11.06099 2.65182 -214.79971 805.11178
|
|
1245.0000 -224.72161 -215.16145 9.56015 2.69521 -213.92190 826.26405
|
|
1250.0000 -223.13243 -214.50967 8.62277 2.67889 -214.25212 817.32347
|
|
MELTING PROCESS: loop number 6 T-loop= 909.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 909.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.07321 0.26388 -0.93507
|
|
force_rgl> df(natom) -1.42782 2.26024 2.18193
|
|
1255.0000 -223.28176 -213.61641 9.66535 2.70551 -213.71364 820.03663
|
|
1260.0000 -224.13593 -213.11786 11.01806 2.75519 -212.70851 855.83690
|
|
1265.0000 -223.36456 -213.40260 9.96195 2.70823 -213.65855 861.52728
|
|
1270.0000 -221.35471 -211.74016 9.61455 2.75568 -212.69852 838.32028
|
|
1275.0000 -223.39099 -212.00104 11.38994 2.80442 -211.71243 884.15600
|
|
1280.0000 -223.09265 -213.97566 9.11699 2.74053 -213.00502 849.29089
|
|
1285.0000 -219.91113 -209.92950 9.98164 2.80431 -211.71470 900.37030
|
|
1290.0000 -221.15472 -211.37100 9.78372 2.89156 -209.94952 941.09926
|
|
1295.0000 -221.64084 -211.34211 10.29872 2.86084 -210.57104 925.97119
|
|
1300.0000 -221.61983 -210.50985 11.10998 2.88838 -210.01382 964.04811
|
|
1305.0000 -221.58295 -210.58279 11.00016 2.86969 -210.39184 932.17432
|
|
1310.0000 -221.98436 -211.24634 10.73802 2.86072 -210.57350 940.25250
|
|
1315.0000 -223.23538 -212.82898 10.40639 2.77503 -212.30697 866.63207
|
|
1320.0000 -221.86216 -210.92692 10.93524 2.79344 -211.93458 895.47745
|
|
1325.0000 -220.21334 -210.14061 10.07274 2.85081 -210.77389 920.11959
|
|
1330.0000 -222.13424 -211.23459 10.89964 2.88223 -210.13824 947.53420
|
|
1335.0000 -223.77186 -214.38339 9.38847 2.73564 -213.10396 839.77603
|
|
1340.0000 -222.65053 -211.72896 10.92157 2.78624 -212.08034 885.95401
|
|
1345.0000 -222.29464 -212.02656 10.26809 2.81257 -211.54751 892.97256
|
|
1350.0000 -223.03895 -212.96837 10.07058 2.73687 -213.07905 845.70902
|
|
1355.0000 -222.50697 -211.22773 11.27923 2.78856 -212.03341 875.64255
|
|
1360.0000 -223.65031 -214.16710 9.48320 2.78611 -212.08288 877.63271
|
|
1365.0000 -221.34002 -210.93265 10.40737 2.76384 -212.53344 855.00849
|
|
1370.0000 -223.38834 -211.74741 11.64093 2.83999 -210.99278 912.12723
|
|
1375.0000 -220.33156 -208.99877 11.33280 2.82455 -211.30521 918.18221
|
|
1380.0000 -224.20681 -212.90429 11.30252 2.80445 -211.71174 897.24008
|
|
1385.0000 -224.33684 -213.70650 10.63034 2.73038 -213.21034 861.35634
|
|
1390.0000 -222.48447 -211.31376 11.17071 2.76159 -212.57886 883.64877
|
|
1395.0000 -223.29080 -212.74209 10.54871 2.81786 -211.44047 916.37648
|
|
1400.0000 -223.56408 -212.96003 10.60405 2.79075 -211.98906 900.82322
|
|
1405.0000 -224.51836 -213.91202 10.60633 2.75902 -212.63095 883.14392
|
|
1410.0000 -223.35975 -211.86670 11.49305 2.74713 -212.87157 883.05540
|
|
1415.0000 -221.62246 -211.40348 10.21898 2.76763 -212.45682 886.92645
|
|
1420.0000 -222.55522 -212.78888 9.76634 2.79927 -211.81666 885.91289
|
|
1425.0000 -221.86884 -210.80986 11.05898 2.77202 -212.36792 859.11102
|
|
1430.0000 -220.39175 -208.90191 11.48984 2.92432 -209.28671 973.30476
|
|
1435.0000 -221.97833 -209.93935 12.03899 2.89770 -209.82516 955.50577
|
|
1440.0000 -222.11972 -211.42929 10.69043 2.91675 -209.43980 974.78261
|
|
1445.0000 -221.78694 -210.58464 11.20230 2.84166 -210.95898 936.72187
|
|
1450.0000 -222.23228 -210.61320 11.61908 2.80888 -211.62211 911.11082
|
|
1455.0000 -220.17559 -209.65916 10.51643 2.84555 -210.88023 908.74256
|
|
1460.0000 -221.05312 -210.77152 10.28160 2.88385 -210.10545 923.44578
|
|
1465.0000 -220.89323 -210.27684 10.61639 2.82848 -211.22560 875.40857
|
|
1470.0000 -221.24296 -210.02513 11.21783 2.87941 -210.19526 910.72215
|
|
1475.0000 -221.71416 -208.79962 12.91454 2.88539 -210.07433 923.87622
|
|
1480.0000 -218.30211 -208.27145 10.03066 2.92484 -209.27624 960.81632
|
|
1485.0000 -222.60026 -212.00625 10.59400 2.85658 -210.65708 914.50198
|
|
1490.0000 -221.02802 -210.04038 10.98763 2.80462 -211.70838 895.60029
|
|
1495.0000 -221.67005 -211.10443 10.56562 2.81426 -211.51334 895.26603
|
|
1500.0000 -222.24113 -212.17905 10.06207 2.80598 -211.68082 897.64360
|
|
MELTING PROCESS: loop number 7 T-loop= 1009.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1009.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.46506 -1.18068 -0.18288
|
|
force_rgl> df(natom) -0.32704 -3.05009 1.62544
|
|
1505.0000 -222.26424 -211.82977 10.43447 2.78460 -212.11338 874.81284
|
|
1510.0000 -221.53885 -209.60877 11.93008 2.89674 -209.84463 927.44466
|
|
1515.0000 -221.76385 -208.59308 13.17078 2.96358 -208.49248 983.35365
|
|
1520.0000 -219.83317 -208.32242 11.51075 2.94518 -208.86462 957.71695
|
|
1525.0000 -220.18380 -207.44685 12.73694 3.03372 -207.07333 1030.68098
|
|
1530.0000 -218.79848 -207.40890 11.38958 3.02201 -207.31020 1035.18923
|
|
1535.0000 -219.29145 -208.25526 11.03619 2.99167 -207.92409 1015.31325
|
|
1540.0000 -220.53931 -208.70197 11.83734 2.96833 -208.39639 1013.38392
|
|
1545.0000 -220.80993 -209.55134 11.25860 2.95286 -208.70921 991.88672
|
|
1550.0000 -218.54580 -207.48004 11.06576 2.95862 -208.59284 994.04797
|
|
1555.0000 -219.89823 -206.30347 13.59476 3.06654 -206.40942 1085.30205
|
|
1560.0000 -221.38317 -208.32584 13.05733 3.04428 -206.85962 1057.07898
|
|
1565.0000 -218.27344 -205.86424 12.40920 3.02912 -207.16644 1023.79379
|
|
1570.0000 -218.69840 -205.78078 12.91761 3.12397 -205.24740 1076.54362
|
|
1575.0000 -220.80441 -207.39513 13.40928 3.03779 -206.99105 1030.48680
|
|
1580.0000 -218.53675 -205.77810 12.75865 3.09642 -205.80480 1090.52791
|
|
1585.0000 -220.40652 -207.78593 12.62059 3.05825 -206.57717 1054.76858
|
|
1590.0000 -220.12084 -208.35793 11.76292 2.95311 -208.70431 1009.99856
|
|
1595.0000 -220.79382 -207.69705 13.09678 3.00783 -207.59711 1005.65731
|
|
1600.0000 -220.39930 -208.46994 11.92936 2.95071 -208.75285 1013.91332
|
|
1605.0000 -218.94812 -207.68209 11.26604 2.97323 -208.29708 1018.57113
|
|
1610.0000 -217.14859 -205.12863 12.01997 3.09201 -205.89407 1084.48098
|
|
1615.0000 -217.84624 -206.16214 11.68411 3.07585 -206.22110 1055.54192
|
|
1620.0000 -215.58256 -204.38250 11.20006 3.13201 -205.08474 1090.53425
|
|
1625.0000 -215.71291 -203.82241 11.89050 3.11588 -205.41115 1081.42213
|
|
1630.0000 -220.33092 -208.11482 12.21610 3.08127 -206.11127 1054.88863
|
|
1635.0000 -221.32081 -209.20296 12.11785 2.95221 -208.72252 984.77727
|
|
1640.0000 -219.69651 -210.00847 9.68804 2.91533 -209.46851 961.52360
|
|
1645.0000 -221.20733 -209.70501 11.50232 2.88575 -210.06708 956.34825
|
|
1650.0000 -220.55723 -208.08360 12.47363 2.93304 -209.11020 969.79482
|
|
1655.0000 -220.52302 -209.17470 11.34832 2.91369 -209.50177 959.22568
|
|
1660.0000 -218.50740 -207.84441 10.66299 2.99232 -207.91100 1031.54678
|
|
1665.0000 -220.83590 -208.92952 11.90638 2.92291 -209.31526 969.04349
|
|
1670.0000 -218.66376 -207.26356 11.40019 2.97025 -208.35752 980.00170
|
|
1675.0000 -220.45672 -208.86973 11.58699 3.02510 -207.24785 1023.69707
|
|
1680.0000 -219.33212 -207.82464 11.50748 2.96812 -208.40050 1013.91842
|
|
1685.0000 -219.97823 -209.41809 10.56014 2.92335 -209.30640 989.81067
|
|
1690.0000 -219.57638 -210.28395 9.29243 2.94951 -208.77705 982.26109
|
|
1695.0000 -218.27590 -206.43166 11.84424 2.96196 -208.52517 957.91445
|
|
1700.0000 -219.81529 -206.04343 13.77186 3.02155 -207.31959 1011.92509
|
|
1705.0000 -222.53566 -211.01878 11.51688 2.95019 -208.76340 980.48760
|
|
1710.0000 -218.78733 -207.39663 11.39070 2.92766 -209.21917 979.25640
|
|
1715.0000 -217.71679 -206.90162 10.81517 2.97314 -208.29905 990.18814
|
|
1720.0000 -219.27725 -207.10391 12.17334 3.05980 -206.54579 1057.91481
|
|
1725.0000 -218.18151 -206.71016 11.47135 3.08412 -206.05368 1090.70458
|
|
1730.0000 -219.09905 -206.55915 12.53990 3.03756 -206.99565 1020.58601
|
|
1735.0000 -222.11228 -209.92846 12.18382 2.97598 -208.24160 991.96983
|
|
1740.0000 -220.81566 -209.67005 11.14560 2.87825 -210.21878 955.42867
|
|
1745.0000 -221.90558 -210.76777 11.13781 2.91271 -209.52150 990.25611
|
|
1750.0000 -218.43054 -207.42156 11.00899 2.91337 -209.50824 964.01616
|
|
MELTING PROCESS: loop number 8 T-loop= 1109.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1109.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -2.02183 1.25499 0.29120
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|
force_rgl> df(natom) 4.56515 -0.73735 -1.24762
|
|
1755.0000 -219.41914 -206.50567 12.91347 3.01190 -207.51490 1035.25917
|
|
1760.0000 -219.05756 -207.46549 11.59207 3.03519 -207.04370 1043.61636
|
|
1765.0000 -219.08298 -204.59673 14.48625 3.04712 -206.80217 1040.57363
|
|
1770.0000 -217.17682 -203.77801 13.39881 3.15581 -204.60323 1124.84164
|
|
1775.0000 -218.07260 -204.51420 13.55840 3.20824 -203.54251 1169.92947
|
|
1780.0000 -217.62164 -204.38336 13.23827 3.13733 -204.97709 1131.43235
|
|
1785.0000 -219.09908 -206.20311 12.89597 3.08800 -205.97522 1090.95884
|
|
1790.0000 -218.17908 -204.45718 13.72190 3.09520 -205.82957 1088.09744
|
|
1795.0000 -217.06352 -203.67903 13.38449 3.16190 -204.48010 1091.47615
|
|
1800.0000 -218.18747 -204.92902 13.25845 3.16745 -204.36773 1130.98974
|
|
1805.0000 -215.67811 -203.77995 11.89816 3.16869 -204.34264 1090.71334
|
|
1810.0000 -216.40546 -202.60824 13.79722 3.20645 -203.57882 1119.80390
|
|
1815.0000 -215.16250 -202.27688 12.88562 3.27781 -202.13515 1210.79296
|
|
1820.0000 -215.82688 -201.77719 14.04970 3.29213 -201.84536 1194.44724
|
|
1825.0000 -215.26197 -201.84418 13.41780 3.28312 -202.02756 1214.96698
|
|
1830.0000 -215.15886 -203.29376 11.86510 3.33397 -200.99890 1181.24882
|
|
1835.0000 -217.72564 -205.26451 12.46114 3.09633 -205.80659 1055.87754
|
|
1840.0000 -216.27690 -204.64097 11.63593 3.22960 -203.11048 1138.52857
|
|
1845.0000 -217.81981 -204.79057 13.02925 3.18992 -203.91321 1127.75394
|
|
1850.0000 -217.96712 -204.13997 13.82715 3.17244 -204.26690 1115.34037
|
|
1855.0000 -217.46081 -204.97508 12.48573 3.13321 -205.06049 1110.35933
|
|
1860.0000 -218.01153 -206.32388 11.68764 3.12398 -205.24724 1099.39507
|
|
1865.0000 -219.75263 -207.85791 11.89472 3.02579 -207.23375 1047.57441
|
|
1870.0000 -217.02429 -206.83661 10.18767 3.01657 -207.42029 1022.93114
|
|
1875.0000 -217.27051 -205.38133 11.88918 3.08936 -205.94774 1039.06735
|
|
1880.0000 -218.55051 -205.22433 13.32618 3.19463 -203.81794 1133.12187
|
|
1885.0000 -217.57367 -205.07905 12.49462 3.15841 -204.55077 1117.05066
|
|
1890.0000 -218.47838 -206.57566 11.90272 3.08968 -205.94125 1090.62121
|
|
1895.0000 -215.85716 -203.58554 12.27162 3.12255 -205.27628 1066.94934
|
|
1900.0000 -216.49847 -202.75488 13.74359 3.19207 -203.86975 1126.91458
|
|
1905.0000 -218.41806 -205.72769 12.69037 3.19489 -203.81265 1138.99092
|
|
1910.0000 -218.22633 -204.29453 13.93180 3.13122 -205.10082 1118.67501
|
|
1915.0000 -217.01297 -203.40787 13.60510 3.20070 -203.69507 1143.62644
|
|
1920.0000 -219.31079 -206.47290 12.83789 3.18046 -204.10463 1122.21255
|
|
1925.0000 -219.44072 -207.61709 11.82363 3.07154 -206.30813 1047.41722
|
|
1930.0000 -219.23069 -204.27507 14.95562 3.08991 -205.93646 1076.25045
|
|
1935.0000 -216.18081 -204.36056 11.82025 3.18519 -204.00893 1154.85554
|
|
1940.0000 -216.67924 -203.13086 13.54837 3.22826 -203.13757 1201.39713
|
|
1945.0000 -217.94160 -206.09824 11.84335 3.11716 -205.38534 1085.27576
|
|
1950.0000 -216.35516 -204.03262 12.32254 3.14336 -204.85509 1117.01027
|
|
1955.0000 -213.77606 -203.08744 10.68861 3.19593 -203.79154 1109.68005
|
|
1960.0000 -218.03353 -205.97924 12.05429 3.14306 -204.86130 1056.71217
|
|
1965.0000 -219.83339 -205.73324 14.10015 3.08884 -205.95824 1071.10975
|
|
1970.0000 -217.50920 -204.34405 13.16516 3.13540 -205.01625 1110.54663
|
|
1975.0000 -216.83646 -204.41074 12.42572 3.18070 -204.09972 1119.49810
|
|
1980.0000 -218.77751 -205.62821 13.14929 3.14296 -204.86323 1117.75667
|
|
1985.0000 -215.67394 -203.69417 11.97977 3.17911 -204.13198 1145.90310
|
|
1990.0000 -218.27131 -204.76309 13.50822 3.24320 -202.83523 1173.42391
|
|
1995.0000 -219.04203 -206.72167 12.32035 3.14174 -204.88796 1114.58554
|
|
2000.0000 -219.36437 -205.74396 13.62041 3.05825 -206.57706 1065.71637
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 39.3153242 [s].
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|
main_MD> Deallocating global variables
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