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_74.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 = 74 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: 74 7400
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main_MD> Size of nv and nvoiz: 74 7400
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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 = 74
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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> 4.9346426657582140E-002 -5.8081845559061122E-004 2.5655521350640972E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32815603078262745 0.34642936885004372 0.28520668444042985 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9265955336647217E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.40791 -1.86847 -0.45454
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force_rgl> df(natom) 0.48726 0.98164 0.41110
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preparo> THERMALIZATION PROCESS AT 322.22190114199412
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -185.92887063269919 2.3820273735603719 -188.31089800625955 3.8985616942104913E-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= 422.00000000000000
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main_MD> interactions number 1 at Temperature= 422.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 2.04375 1.93059 0.63154
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force_rgl> df(natom) 1.10757 1.85888 0.74176
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5.0000 -188.63207 -185.01609 3.61598 1.88818 -185.01887 393.76073
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10.0000 -188.43801 -184.90145 3.53656 1.89336 -184.92759 395.84391
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15.0000 -189.02007 -185.72884 3.29123 1.88865 -185.01052 392.02337
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20.0000 -188.07898 -184.30250 3.77648 1.90604 -184.70406 404.61354
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25.0000 -188.36868 -184.69329 3.67539 1.92934 -184.29335 421.95117
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30.0000 -188.02595 -184.07857 3.94738 1.91814 -184.49079 411.98835
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35.0000 -187.85711 -183.71737 4.13974 1.91700 -184.51081 409.28445
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40.0000 -188.19984 -184.14412 4.05572 1.94806 -183.96337 440.06765
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45.0000 -188.94956 -184.24520 4.70436 1.94580 -184.00320 433.33124
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50.0000 -188.59678 -184.85526 3.74152 1.90384 -184.74287 404.00828
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55.0000 -188.92586 -184.96499 3.96087 1.89276 -184.93815 396.12938
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60.0000 -187.84041 -183.80026 4.04015 1.91552 -184.53692 409.96399
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65.0000 -188.03484 -183.99815 4.03668 1.94476 -184.02154 439.12976
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70.0000 -188.52007 -183.99407 4.52600 1.96457 -183.67238 456.35696
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75.0000 -188.68540 -184.74888 3.93652 1.92602 -184.35198 419.00371
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80.0000 -188.16823 -184.24265 3.92558 1.90181 -184.77873 402.37006
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85.0000 -187.52045 -182.97339 4.54706 1.98439 -183.32303 474.95539
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90.0000 -187.62202 -183.81456 3.80746 1.98464 -183.31874 466.88491
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95.0000 -187.47726 -183.42214 4.05512 1.96729 -183.62455 450.89111
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100.0000 -188.24399 -183.19584 5.04814 1.99742 -183.09336 476.18063
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105.0000 -188.05572 -183.46139 4.59433 1.98655 -183.28502 471.07940
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110.0000 -187.65556 -183.09391 4.56165 1.97554 -183.47912 463.25786
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115.0000 -188.15922 -183.76818 4.39103 1.97672 -183.45824 453.39521
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120.0000 -187.89044 -183.71547 4.17497 1.94202 -184.06985 432.76380
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125.0000 -188.13584 -184.15274 3.98310 1.96400 -183.68252 452.95867
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130.0000 -188.33666 -184.65139 3.68528 1.90797 -184.67001 408.43269
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135.0000 -188.31384 -183.73090 4.58294 1.90521 -184.71871 408.86874
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140.0000 -188.09267 -184.76798 3.32469 1.93168 -184.25209 428.77096
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145.0000 -188.28405 -184.60277 3.68128 1.90706 -184.68618 405.63539
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150.0000 -188.23280 -184.41984 3.81296 1.90756 -184.67733 402.48698
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155.0000 -188.78399 -184.79706 3.98692 1.89973 -184.81539 400.14951
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160.0000 -188.44132 -184.20912 4.23220 1.89780 -184.84930 399.20337
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165.0000 -188.28745 -183.84013 4.44732 1.92719 -184.33136 421.78289
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170.0000 -188.89394 -185.23728 3.65666 1.92668 -184.34032 416.73892
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175.0000 -188.54689 -184.84684 3.70005 1.92478 -184.37373 422.55720
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180.0000 -188.52485 -184.71504 3.80981 1.91038 -184.62752 411.03931
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185.0000 -188.84858 -184.54489 4.30368 1.90232 -184.76966 398.84136
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190.0000 -188.80131 -184.75006 4.05126 1.92931 -184.29394 418.72970
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195.0000 -187.84969 -183.67570 4.17399 1.92280 -184.40867 409.86605
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200.0000 -188.21482 -184.13568 4.07913 1.96347 -183.69181 436.72387
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205.0000 -189.09103 -185.16498 3.92605 1.92242 -184.41541 417.50290
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210.0000 -189.20649 -185.25088 3.95560 1.87301 -185.28626 373.73617
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215.0000 -188.45254 -185.14138 3.31116 1.88968 -184.99243 392.01390
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220.0000 -188.45750 -184.04566 4.41185 1.93159 -184.25368 431.91620
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225.0000 -188.05650 -183.84156 4.21494 1.95137 -183.90510 433.27175
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230.0000 -188.26514 -183.44957 4.81557 1.95613 -183.82119 445.55460
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235.0000 -188.17671 -184.26237 3.91434 1.94429 -184.02981 429.52340
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240.0000 -188.87539 -184.63649 4.23890 1.91858 -184.48299 407.20320
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245.0000 -188.64522 -185.51033 3.13489 1.87900 -185.18061 375.72573
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250.0000 -188.78876 -184.87853 3.91022 1.88110 -185.14361 376.76378
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MELTING PROCESS: loop number 2 T-loop= 522.00000000000000
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main_MD> interactions number 2 at Temperature= 522.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.29653 1.77842 1.47329
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force_rgl> df(natom) 1.15330 0.06753 -3.55253
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255.0000 -186.81943 -181.72941 5.09001 1.98170 -183.37053 466.41107
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260.0000 -186.51591 -181.51959 4.99632 2.07446 -181.73549 527.32309
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265.0000 -186.14063 -181.43863 4.70200 2.08718 -181.51125 519.77915
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270.0000 -185.43955 -180.47328 4.96627 2.13529 -180.66339 531.35477
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275.0000 -185.88810 -181.37981 4.50830 2.09824 -181.31639 519.55111
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280.0000 -184.97033 -180.66362 4.30671 2.13560 -180.65781 528.07348
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285.0000 -184.68208 -179.36898 5.31310 2.17243 -180.00861 558.29863
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290.0000 -185.34025 -180.53837 4.80188 2.16428 -180.15236 544.60228
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295.0000 -184.98681 -180.56861 4.41821 2.13738 -180.62654 520.70178
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300.0000 -185.58021 -180.45875 5.12146 2.14365 -180.51600 531.45247
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305.0000 -185.36108 -179.68300 5.67809 2.14348 -180.51891 535.52563
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310.0000 -185.84983 -181.01725 4.83259 2.15170 -180.37406 550.36361
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315.0000 -186.16243 -180.73780 5.42462 2.10994 -181.11021 518.30652
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320.0000 -186.22297 -181.52892 4.69405 2.09472 -181.37843 517.53935
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325.0000 -186.53549 -181.00116 5.53433 2.09634 -181.34978 509.69423
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330.0000 -185.39314 -179.60098 5.79216 2.17268 -180.00431 586.74590
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335.0000 -186.63603 -180.56532 6.07071 2.17972 -179.88026 574.83391
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340.0000 -186.25772 -180.59100 5.66672 2.13595 -180.65162 558.23355
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345.0000 -185.53762 -180.16460 5.37302 2.15323 -180.34716 559.17693
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350.0000 -185.50586 -180.27113 5.23473 2.14982 -180.40715 552.39987
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355.0000 -185.39023 -180.20142 5.18881 2.15804 -180.26236 566.46316
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360.0000 -186.04435 -180.23707 5.80728 2.18215 -179.83734 604.98980
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365.0000 -186.92577 -181.81309 5.11268 2.11480 -181.02444 552.08419
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370.0000 -187.73720 -183.14177 4.59543 2.03786 -182.38071 495.15903
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375.0000 -187.27584 -182.24089 5.03494 2.03514 -182.42856 493.69674
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380.0000 -186.64106 -181.22302 5.41804 2.07491 -181.72752 525.03813
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385.0000 -186.79740 -182.10910 4.68830 2.11177 -181.07796 550.86121
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390.0000 -185.99217 -181.31042 4.68175 2.09519 -181.37017 541.74798
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395.0000 -186.92762 -181.32927 5.59835 2.10904 -181.12607 531.24960
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400.0000 -185.76128 -180.91057 4.85071 2.12429 -180.85729 543.27606
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405.0000 -187.01990 -181.55849 5.46141 2.08904 -181.47846 505.76398
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410.0000 -186.42940 -181.26929 5.16011 2.07696 -181.69150 504.35555
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415.0000 -186.99268 -181.25583 5.73686 2.13205 -180.72042 531.69077
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420.0000 -185.86898 -181.22490 4.64408 2.10148 -181.25928 561.09438
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425.0000 -187.46366 -182.68283 4.78083 2.07840 -181.66614 546.99791
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430.0000 -187.24105 -182.58171 4.65934 2.01561 -182.77275 492.39023
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435.0000 -186.15794 -181.60591 4.55203 2.05182 -182.13453 522.91826
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440.0000 -186.93192 -181.39791 5.53401 2.09101 -181.44375 537.51445
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445.0000 -186.74666 -180.60624 6.14042 2.11978 -180.93672 560.65268
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450.0000 -185.51930 -180.64296 4.87635 2.13986 -180.58274 554.94710
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455.0000 -187.71342 -182.56981 5.14361 2.07134 -181.79042 539.51258
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460.0000 -187.94311 -183.20495 4.73816 1.98859 -183.24902 476.64467
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465.0000 -186.86526 -182.32921 4.53605 2.03360 -182.45575 505.17345
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470.0000 -187.31789 -182.62800 4.68989 2.03869 -182.36594 500.45893
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475.0000 -186.34952 -181.38747 4.96204 2.05642 -182.05341 527.40170
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480.0000 -187.71673 -182.80867 4.90806 2.02264 -182.64884 518.59488
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485.0000 -188.96932 -183.65359 5.31573 1.97478 -183.49255 486.34542
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490.0000 -188.92613 -184.44959 4.47654 1.94456 -184.02519 457.37190
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495.0000 -188.40234 -184.49856 3.90378 1.93014 -184.27935 450.75067
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500.0000 -188.10836 -183.75467 4.35368 1.93880 -184.12669 458.50253
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MELTING PROCESS: loop number 3 T-loop= 622.00000000000000
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main_MD> interactions number 3 at Temperature= 622.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 1.41149 -4.72265 -1.90027
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force_rgl> df(natom) 1.46500 1.35387 0.34331
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505.0000 -186.73653 -180.73112 6.00541 2.06691 -181.86859 545.42536
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510.0000 -185.44330 -180.46689 4.97641 2.10222 -181.24629 578.45686
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515.0000 -187.15702 -181.42466 5.73236 2.12067 -180.92104 587.54818
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520.0000 -187.10683 -180.68412 6.42272 2.12776 -180.79609 573.05337
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525.0000 -185.49033 -180.10560 5.38473 2.15486 -180.31840 577.92860
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530.0000 -184.98495 -179.45995 5.52500 2.16651 -180.11300 585.34728
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535.0000 -185.53792 -179.28429 6.25362 2.24743 -178.68678 613.60310
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540.0000 -184.27996 -178.41588 5.86408 2.22167 -179.14083 593.25309
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545.0000 -182.52169 -177.12448 5.39720 2.29695 -177.81392 633.15726
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550.0000 -183.64447 -177.30620 6.33827 2.31542 -177.48837 630.95359
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555.0000 -182.95300 -176.84117 6.11183 2.30105 -177.74166 620.57409
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560.0000 -183.26134 -177.58559 5.67575 2.34556 -176.95701 632.52851
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565.0000 -182.84833 -177.16267 5.68566 2.32387 -177.33945 646.15395
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570.0000 -183.06806 -177.06073 6.00733 2.31315 -177.52837 647.71908
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575.0000 -182.27852 -176.24121 6.03730 2.36862 -176.55065 707.91370
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580.0000 -182.76677 -176.82404 5.94273 2.39839 -176.02595 696.58237
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585.0000 -183.74684 -177.89416 5.85268 2.30816 -177.61631 630.04893
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590.0000 -183.62795 -178.39798 5.22997 2.31225 -177.54428 662.54263
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595.0000 -184.07605 -179.11235 4.96370 2.24642 -178.70448 605.85635
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600.0000 -184.80237 -179.64701 5.15536 2.21046 -179.33837 603.42414
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605.0000 -185.68885 -179.68933 5.99953 2.19754 -179.56604 581.73894
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610.0000 -184.93414 -178.86973 6.06440 2.25543 -178.54567 628.64383
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615.0000 -185.16819 -178.83259 6.33561 2.22034 -179.16422 595.18536
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620.0000 -184.89994 -178.08040 6.81953 2.26413 -178.39237 617.34043
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625.0000 -184.39951 -178.56474 5.83478 2.22256 -179.12516 622.22654
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630.0000 -184.93445 -178.64105 6.29340 2.24362 -178.75387 627.07629
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635.0000 -184.24493 -178.57555 5.66938 2.24232 -178.77677 622.39802
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640.0000 -184.03319 -178.25821 5.77498 2.23490 -178.90762 581.64504
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645.0000 -183.54150 -176.97265 6.56886 2.29073 -177.92353 632.59840
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650.0000 -185.12881 -179.19786 5.93095 2.28477 -178.02856 621.43220
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655.0000 -183.71925 -178.08521 5.63404 2.24222 -178.77864 603.29849
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660.0000 -184.10358 -178.22924 5.87434 2.25170 -178.61154 584.72776
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665.0000 -184.37634 -177.11308 7.26326 2.34137 -177.03101 677.20333
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670.0000 -184.23654 -178.81798 5.41856 2.29989 -177.76209 672.70697
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675.0000 -185.12617 -179.67551 5.45066 2.23717 -178.86751 602.29966
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680.0000 -184.60702 -179.07423 5.53279 2.21747 -179.21489 594.34598
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685.0000 -184.80965 -178.93846 5.87119 2.25152 -178.61457 628.51975
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690.0000 -186.03493 -180.70632 5.32862 2.20277 -179.47389 574.27301
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695.0000 -184.30284 -178.82444 5.47840 2.18820 -179.73073 576.64075
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700.0000 -185.91327 -179.50326 6.41001 2.20724 -179.39506 583.74496
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705.0000 -184.75368 -179.16591 5.58778 2.21440 -179.26890 580.93942
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710.0000 -184.27321 -177.76269 6.51051 2.27552 -178.19158 628.10785
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715.0000 -184.40200 -178.49452 5.90748 2.28623 -178.00282 619.97423
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720.0000 -185.40245 -178.59481 6.80763 2.25684 -178.52086 607.98582
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725.0000 -184.37683 -178.34967 6.02716 2.28751 -177.98027 656.27625
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730.0000 -185.03401 -178.41924 6.61477 2.27584 -178.18605 654.84578
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735.0000 -184.75857 -178.16322 6.59535 2.25354 -178.57896 618.26212
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740.0000 -184.56542 -178.67334 5.89207 2.27324 -178.23181 613.31546
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745.0000 -183.88939 -179.08883 4.80056 2.24458 -178.73696 615.68276
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750.0000 -185.14675 -178.94844 6.19830 2.24429 -178.74200 617.56261
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MELTING PROCESS: loop number 4 T-loop= 722.00000000000000
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main_MD> interactions number 4 at Temperature= 722.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.91968 -0.46328 -1.63562
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force_rgl> df(natom) 0.03213 -0.81190 -1.37167
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755.0000 -184.10424 -178.45310 5.65114 2.24947 -178.65083 610.42022
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760.0000 -182.90545 -176.45170 6.45376 2.34048 -177.04659 660.47499
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765.0000 -182.04865 -175.57839 6.47026 2.37583 -176.42352 693.47549
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770.0000 -181.91401 -174.17865 7.73536 2.47624 -174.65368 751.29495
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775.0000 -183.00226 -174.08317 8.91909 2.48524 -174.49507 751.31205
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780.0000 -183.20801 -175.42451 7.78350 2.49992 -174.23631 784.18471
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785.0000 -182.08996 -174.87359 7.21638 2.45758 -174.98261 750.56129
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790.0000 -182.57085 -175.09156 7.47929 2.49156 -174.38369 800.06825
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795.0000 -181.26345 -174.39988 6.86357 2.50201 -174.19950 748.50645
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800.0000 -183.02657 -176.61274 6.41383 2.43012 -175.46656 704.61546
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805.0000 -181.98115 -174.82591 7.15524 2.39434 -176.09738 690.22054
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810.0000 -181.96035 -173.70981 8.25054 2.44982 -175.11949 740.50493
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|
815.0000 -181.57772 -173.97457 7.60314 2.52392 -173.81323 785.33082
|
|
820.0000 -181.76674 -176.39277 5.37397 2.46546 -174.84380 742.85425
|
|
825.0000 -183.71966 -178.22603 5.49364 2.36149 -176.67632 672.26209
|
|
830.0000 -184.87071 -179.43914 5.43157 2.25187 -178.60853 608.08852
|
|
835.0000 -183.27019 -176.47564 6.79455 2.29569 -177.83618 644.45382
|
|
840.0000 -182.29319 -175.32546 6.96773 2.38978 -176.17769 713.58126
|
|
845.0000 -182.43087 -174.82045 7.61042 2.42845 -175.49601 720.32269
|
|
850.0000 -182.17996 -174.57222 7.60773 2.45515 -175.02542 734.08613
|
|
855.0000 -182.21669 -175.56615 6.65054 2.47587 -174.66028 759.49496
|
|
860.0000 -183.44513 -176.53573 6.90940 2.40580 -175.89522 684.53664
|
|
865.0000 -181.66826 -174.64614 7.02211 2.41446 -175.74258 726.05115
|
|
870.0000 -182.27173 -175.63171 6.64002 2.42020 -175.64147 727.60583
|
|
875.0000 -182.22047 -174.40746 7.81301 2.44913 -175.13154 743.64403
|
|
880.0000 -182.30403 -175.85866 6.44537 2.38665 -176.23285 695.02703
|
|
885.0000 -181.99816 -175.50091 6.49725 2.41369 -175.75629 701.23152
|
|
890.0000 -182.99561 -175.48427 7.51134 2.44124 -175.27056 698.54513
|
|
895.0000 -182.21161 -175.69533 6.51628 2.41683 -175.70082 743.13595
|
|
900.0000 -181.86856 -175.48415 6.38441 2.39594 -176.06906 692.51566
|
|
905.0000 -182.98785 -174.31848 8.66937 2.42342 -175.58465 715.36443
|
|
910.0000 -180.86365 -174.00186 6.86179 2.48078 -174.57367 768.44746
|
|
915.0000 -181.59345 -174.57029 7.02316 2.46234 -174.89873 717.79482
|
|
920.0000 -182.66256 -175.79251 6.87005 2.43492 -175.38211 727.77397
|
|
925.0000 -182.77902 -176.23679 6.54223 2.39172 -176.14345 700.32897
|
|
930.0000 -181.70021 -175.17870 6.52151 2.45850 -174.96641 738.21951
|
|
935.0000 -181.83434 -174.12221 7.71214 2.47960 -174.59448 759.26275
|
|
940.0000 -181.39480 -174.76629 6.62851 2.47851 -174.61368 763.69773
|
|
945.0000 -180.28351 -173.60033 6.68318 2.52462 -173.80099 781.43120
|
|
950.0000 -182.52105 -175.21244 7.30861 2.48504 -174.49855 759.73613
|
|
955.0000 -180.94016 -173.91311 7.02705 2.49749 -174.27916 757.60401
|
|
960.0000 -181.05417 -175.41300 5.64118 2.47224 -174.72423 753.30656
|
|
965.0000 -181.74772 -175.28819 6.45952 2.44451 -175.21291 731.20717
|
|
970.0000 -182.32842 -174.24497 8.08345 2.47123 -174.74198 721.09561
|
|
975.0000 -181.51422 -175.34868 6.16554 2.42694 -175.52272 727.21320
|
|
980.0000 -182.91047 -176.22803 6.68245 2.39061 -176.16300 688.35518
|
|
985.0000 -182.74211 -176.91570 5.82641 2.36745 -176.57126 662.66522
|
|
990.0000 -182.83810 -176.34852 6.48958 2.37895 -176.36853 669.51571
|
|
995.0000 -182.31005 -175.46928 6.84077 2.43250 -175.42464 714.42769
|
|
1000.0000 -182.10962 -174.44127 7.66836 2.49827 -174.26536 765.70971
|
|
MELTING PROCESS: loop number 5 T-loop= 822.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 822.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.73309 0.15443 1.91190
|
|
force_rgl> df(natom) 2.37136 -0.97860 -5.32422
|
|
1005.0000 -181.13356 -172.41152 8.72204 2.57500 -172.91293 824.27639
|
|
1010.0000 -180.86028 -173.45620 7.40408 2.54874 -173.37589 806.00171
|
|
1015.0000 -178.37432 -171.31196 7.06236 2.55088 -173.33815 777.60165
|
|
1020.0000 -181.46167 -173.27122 8.19045 2.54524 -173.43750 806.29712
|
|
1025.0000 -180.78424 -171.70573 9.07850 2.59553 -172.55110 861.93946
|
|
1030.0000 -180.18636 -173.04834 7.13802 2.62222 -172.08071 857.80143
|
|
1035.0000 -180.19606 -172.88422 7.31184 2.57807 -172.85882 824.86370
|
|
1040.0000 -181.11883 -173.67328 7.44555 2.54679 -173.41025 786.29018
|
|
1045.0000 -179.29011 -171.33436 7.95575 2.55845 -173.20462 810.73753
|
|
1050.0000 -179.23683 -171.77837 7.45846 2.63610 -171.83608 860.71044
|
|
1055.0000 -181.14948 -172.66825 8.48122 2.58992 -172.64999 828.22723
|
|
1060.0000 -181.63986 -173.93676 7.70310 2.53077 -173.69261 807.61472
|
|
1065.0000 -181.18384 -173.34723 7.83661 2.56866 -173.02464 808.91891
|
|
1070.0000 -180.82553 -172.94140 7.88413 2.56435 -173.10068 785.60818
|
|
1075.0000 -181.44796 -173.37110 8.07686 2.59397 -172.57857 825.69434
|
|
1080.0000 -181.30162 -172.57673 8.72488 2.55295 -173.30169 812.04124
|
|
1085.0000 -179.48511 -171.62012 7.86499 2.61068 -172.28414 841.41838
|
|
1090.0000 -181.25941 -173.26253 7.99688 2.61507 -172.20679 834.63664
|
|
1095.0000 -181.15259 -171.62121 9.53139 2.60664 -172.35521 833.86702
|
|
1100.0000 -181.27478 -173.80013 7.47464 2.56622 -173.06771 825.56073
|
|
1105.0000 -182.27957 -174.02056 8.25901 2.54933 -173.36545 820.25950
|
|
1110.0000 -180.18727 -171.75985 8.42743 2.60876 -172.31800 847.23575
|
|
1115.0000 -180.31362 -172.37860 7.93502 2.59982 -172.47549 850.93904
|
|
1120.0000 -180.64648 -172.90313 7.74334 2.65919 -171.42912 900.54861
|
|
1125.0000 -180.32754 -172.54860 7.77893 2.57701 -172.87763 822.79894
|
|
1130.0000 -180.20771 -172.08924 8.11847 2.61399 -172.22572 858.82775
|
|
1135.0000 -181.10967 -173.32039 7.78928 2.60379 -172.40546 820.40129
|
|
1140.0000 -178.90883 -170.46904 8.43979 2.64584 -171.66439 841.21097
|
|
1145.0000 -178.29575 -170.06102 8.23473 2.70739 -170.57953 901.30087
|
|
1150.0000 -181.27047 -173.01610 8.25437 2.66522 -171.32283 856.45589
|
|
1155.0000 -180.79322 -173.60955 7.18367 2.57730 -172.87244 811.80022
|
|
1160.0000 -180.42294 -173.09787 7.32507 2.54533 -173.43588 799.30600
|
|
1165.0000 -179.78290 -172.68955 7.09335 2.57848 -172.85170 795.05156
|
|
1170.0000 -180.76982 -173.36905 7.40076 2.54522 -173.43785 794.71616
|
|
1175.0000 -181.92037 -174.94293 6.97744 2.51157 -174.03100 788.42675
|
|
1180.0000 -181.82973 -174.95175 6.87798 2.42438 -175.56785 733.60289
|
|
1185.0000 -181.52435 -173.72969 7.79466 2.48404 -174.51626 763.39369
|
|
1190.0000 -180.35591 -172.06206 8.29384 2.59760 -172.51459 855.42339
|
|
1195.0000 -180.46465 -172.45147 8.01318 2.62643 -172.00649 867.91974
|
|
1200.0000 -181.21236 -173.65245 7.55991 2.57920 -172.83900 825.86671
|
|
1205.0000 -182.12444 -174.40093 7.72351 2.51398 -173.98856 777.49871
|
|
1210.0000 -179.04653 -170.77324 8.27329 2.61620 -172.18673 872.06700
|
|
1215.0000 -178.57626 -170.96791 7.60835 2.67256 -171.19340 873.84052
|
|
1220.0000 -181.23722 -172.39889 8.83833 2.63781 -171.80582 853.10729
|
|
1225.0000 -178.51462 -170.23523 8.27939 2.66920 -171.25252 886.71857
|
|
1230.0000 -180.49130 -171.67780 8.81351 2.71710 -170.40838 932.13609
|
|
1235.0000 -181.52961 -174.21429 7.31532 2.58245 -172.78170 833.70752
|
|
1240.0000 -179.89025 -171.62524 8.26501 2.60604 -172.36584 833.92514
|
|
1245.0000 -183.12170 -174.25197 8.86973 2.58212 -172.78750 842.45367
|
|
1250.0000 -182.08582 -175.47132 6.61450 2.46970 -174.76907 766.76420
|
|
MELTING PROCESS: loop number 6 T-loop= 922.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 922.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.77312 -0.02975 -0.31490
|
|
force_rgl> df(natom) -3.69495 -1.40266 -1.50077
|
|
1255.0000 -180.25742 -172.90033 7.35709 2.52552 -173.78514 782.19266
|
|
1260.0000 -178.91523 -170.69310 8.22212 2.66901 -171.25600 874.77362
|
|
1265.0000 -179.22938 -170.56288 8.66650 2.73889 -170.02424 911.24724
|
|
1270.0000 -178.64975 -169.24682 9.40293 2.80023 -168.94311 968.77590
|
|
1275.0000 -176.63123 -166.84332 9.78791 2.79101 -169.10556 971.40327
|
|
1280.0000 -176.69068 -167.64994 9.04075 2.90406 -167.11290 1038.78053
|
|
1285.0000 -177.36767 -168.45486 8.91281 2.80755 -168.81409 972.97268
|
|
1290.0000 -175.18550 -167.47204 7.71346 2.87706 -167.58887 1025.79784
|
|
1295.0000 -177.82420 -166.66436 11.15983 2.95116 -166.28283 1076.19810
|
|
1300.0000 -176.79376 -169.27427 7.51948 2.89506 -167.27158 1024.25822
|
|
1305.0000 -179.99199 -170.49124 9.50075 2.77366 -169.41145 927.95240
|
|
1310.0000 -180.62176 -171.39013 9.23163 2.67829 -171.09235 882.76883
|
|
1315.0000 -179.64423 -171.48063 8.16360 2.67955 -171.07018 863.80988
|
|
1320.0000 -178.99652 -170.23499 8.76153 2.74024 -170.00051 923.58141
|
|
1325.0000 -180.68756 -171.86478 8.82278 2.70860 -170.55811 876.39314
|
|
1330.0000 -179.85242 -172.24166 7.61077 2.64493 -171.68042 892.85990
|
|
1335.0000 -179.08009 -169.47930 9.60079 2.68064 -171.05101 888.53909
|
|
1340.0000 -178.31828 -168.98360 9.33469 2.73307 -170.12690 909.68597
|
|
1345.0000 -178.99760 -170.43364 8.56396 2.76985 -169.47863 920.17856
|
|
1350.0000 -178.63122 -170.23359 8.39762 2.73577 -170.07921 931.01275
|
|
1355.0000 -178.34829 -170.25696 8.09134 2.74372 -169.93917 907.92286
|
|
1360.0000 -178.16212 -169.66765 8.49447 2.76260 -169.60632 946.78775
|
|
1365.0000 -174.49441 -165.92379 8.57062 2.87723 -167.58592 1002.07420
|
|
1370.0000 -174.25828 -164.41816 9.84012 2.97328 -165.89282 1052.64181
|
|
1375.0000 -178.28602 -169.14713 9.13890 2.86212 -167.85224 1020.18671
|
|
1380.0000 -177.50158 -167.47393 10.02765 2.79663 -169.00658 964.69517
|
|
1385.0000 -176.67215 -168.61815 8.05400 2.85636 -167.95364 942.79606
|
|
1390.0000 -177.90479 -170.00436 7.90044 2.82361 -168.53105 990.94000
|
|
1395.0000 -179.37368 -170.46491 8.90877 2.72746 -170.22577 876.52309
|
|
1400.0000 -179.69597 -170.47125 9.22472 2.70500 -170.62156 923.60943
|
|
1405.0000 -178.67329 -170.21314 8.46015 2.73566 -170.08113 917.19356
|
|
1410.0000 -178.41998 -169.08487 9.33511 2.75010 -169.82667 929.14984
|
|
1415.0000 -178.22858 -169.79208 8.43650 2.81718 -168.64437 982.15814
|
|
1420.0000 -177.89678 -170.17447 7.72231 2.74747 -169.87305 911.11589
|
|
1425.0000 -176.14271 -166.08680 10.05591 2.84784 -168.10385 993.00658
|
|
1430.0000 -176.86643 -168.07776 8.78867 2.88958 -167.36820 1010.33167
|
|
1435.0000 -178.28146 -169.60286 8.67859 2.81899 -168.61233 954.11250
|
|
1440.0000 -177.54416 -167.67408 9.87008 2.84579 -168.14001 1012.10167
|
|
1445.0000 -178.46216 -169.05134 9.41082 2.83551 -168.32115 1001.86720
|
|
1450.0000 -175.05350 -166.61999 8.43351 2.85901 -167.90692 995.69282
|
|
1455.0000 -179.73622 -171.68424 8.05198 2.82953 -168.42654 964.90024
|
|
1460.0000 -177.50993 -169.74100 7.76893 2.69244 -170.84294 889.56924
|
|
1465.0000 -180.52226 -170.58889 9.93337 2.70921 -170.54739 903.43863
|
|
1470.0000 -177.71713 -169.08025 8.63688 2.74779 -169.86732 913.16600
|
|
1475.0000 -178.35354 -168.55474 9.79880 2.81807 -168.62855 985.90133
|
|
1480.0000 -177.30360 -169.56335 7.74024 2.78045 -169.29170 955.99099
|
|
1485.0000 -176.39851 -167.88756 8.51095 2.83819 -168.27391 1010.11083
|
|
1490.0000 -176.54167 -167.59243 8.94924 2.84279 -168.19291 1005.65307
|
|
1495.0000 -177.72267 -168.69468 9.02800 2.85208 -168.02921 984.06657
|
|
1500.0000 -179.94100 -170.57056 9.37043 2.78449 -169.22058 962.62892
|
|
MELTING PROCESS: loop number 7 T-loop= 1022.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1022.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.03354 -3.29070 1.64271
|
|
force_rgl> df(natom) -1.42726 0.34761 2.90542
|
|
1505.0000 -175.54973 -166.38107 9.16866 2.79280 -169.07407 940.27884
|
|
1510.0000 -176.86151 -167.15807 9.70343 2.94294 -166.42774 1020.96846
|
|
1515.0000 -178.07819 -168.03693 10.04126 2.91930 -166.84425 1025.19151
|
|
1520.0000 -179.00310 -168.99622 10.00687 2.87038 -167.70658 1010.90445
|
|
1525.0000 -177.94252 -168.22072 9.72180 2.87684 -167.59282 1015.30978
|
|
1530.0000 -176.05195 -168.22942 7.82253 2.80554 -168.84943 975.80048
|
|
1535.0000 -178.44224 -167.25699 11.18525 2.86958 -167.72066 997.02693
|
|
1540.0000 -179.68552 -168.96153 10.72399 2.86673 -167.77094 1024.15298
|
|
1545.0000 -178.23185 -169.10697 9.12488 2.83417 -168.34481 985.74180
|
|
1550.0000 -178.05137 -168.12534 9.92603 2.84256 -168.19696 977.25859
|
|
1555.0000 -175.71711 -165.10002 10.61710 2.91321 -166.95173 1041.63045
|
|
1560.0000 -178.10417 -167.31986 10.78431 2.99046 -165.59007 1073.06306
|
|
1565.0000 -178.02483 -167.04260 10.98222 2.94169 -166.44973 1067.07957
|
|
1570.0000 -178.10086 -168.46352 9.63734 2.85260 -168.02004 1008.25723
|
|
1575.0000 -176.83981 -168.09329 8.74652 2.79247 -169.07984 979.47784
|
|
1580.0000 -178.75608 -171.85641 6.89967 2.74900 -169.84597 889.80892
|
|
1585.0000 -178.79318 -168.73363 10.05955 2.74357 -169.94176 916.80801
|
|
1590.0000 -178.03936 -168.27061 9.76875 2.84069 -168.23000 980.91308
|
|
1595.0000 -177.51427 -166.44296 11.07131 2.88233 -167.49595 1024.41489
|
|
1600.0000 -177.83169 -167.09539 10.73630 2.94047 -166.47118 1058.88256
|
|
1605.0000 -174.98305 -165.85723 9.12582 2.89729 -167.23229 1008.41120
|
|
1610.0000 -176.91421 -165.19970 11.71450 2.93357 -166.59277 1034.66320
|
|
1615.0000 -178.00951 -166.48514 11.52437 2.97725 -165.82294 1077.69989
|
|
1620.0000 -177.30760 -168.02845 9.27915 2.90482 -167.09961 1044.50849
|
|
1625.0000 -177.82105 -167.90285 9.91821 2.84953 -168.07416 1015.22365
|
|
1630.0000 -177.12204 -166.71110 10.41094 2.85618 -167.95697 1018.46466
|
|
1635.0000 -177.07181 -166.58152 10.49029 2.94186 -166.44667 1079.09458
|
|
1640.0000 -176.22513 -165.87432 10.35081 2.96184 -166.09459 1076.92363
|
|
1645.0000 -178.62762 -167.40640 11.22122 2.92317 -166.77614 1046.75640
|
|
1650.0000 -179.36752 -168.48423 10.88329 2.86183 -167.85739 995.14787
|
|
1655.0000 -177.21465 -166.82881 10.38583 2.83993 -168.24332 990.70989
|
|
1660.0000 -177.86782 -167.62144 10.24638 2.97219 -165.91207 1058.58779
|
|
1665.0000 -177.39236 -168.97375 8.41860 2.87364 -167.64918 1001.03848
|
|
1670.0000 -179.65123 -170.21887 9.43236 2.80135 -168.92329 936.00081
|
|
1675.0000 -176.38799 -166.09595 10.29204 2.84556 -168.14407 1018.47926
|
|
1680.0000 -174.38212 -165.28024 9.10189 2.99178 -165.56672 1082.59227
|
|
1685.0000 -176.70425 -166.60044 10.10381 2.93971 -166.48459 1025.08969
|
|
1690.0000 -179.19823 -169.59954 9.59869 2.90351 -167.12262 1034.87243
|
|
1695.0000 -178.38322 -166.78300 11.60022 2.85545 -167.96976 1030.17758
|
|
1700.0000 -178.26359 -169.53031 8.73327 2.86807 -167.74723 1006.18726
|
|
1705.0000 -179.45079 -168.21385 11.23694 2.77601 -169.36995 940.66902
|
|
1710.0000 -175.82975 -166.56295 9.26680 2.91940 -166.84261 1050.37544
|
|
1715.0000 -175.33714 -167.02975 8.30738 2.92384 -166.76438 1025.87208
|
|
1720.0000 -177.76899 -167.20445 10.56453 2.89705 -167.23656 996.59341
|
|
1725.0000 -176.76355 -167.50074 9.26281 2.83024 -168.41413 1002.39803
|
|
1730.0000 -177.60147 -167.83207 9.76940 2.87932 -167.54910 1047.79925
|
|
1735.0000 -178.92991 -168.90829 10.02162 2.78834 -169.15271 983.34256
|
|
1740.0000 -177.88479 -166.92454 10.96025 2.88103 -167.51891 1011.35643
|
|
1745.0000 -177.95913 -169.19178 8.76735 2.83234 -168.37713 974.17369
|
|
1750.0000 -178.57686 -169.27239 9.30446 2.79184 -169.09097 924.40840
|
|
MELTING PROCESS: loop number 8 T-loop= 1122.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1122.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.13633 -2.39920 -1.38382
|
|
force_rgl> df(natom) -3.57314 -0.73552 1.39950
|
|
1755.0000 -175.59355 -166.13299 9.46056 2.86621 -167.78006 998.84053
|
|
1760.0000 -174.16037 -165.87659 8.28378 2.89141 -167.33586 1027.49905
|
|
1765.0000 -176.69278 -166.68794 10.00485 2.95694 -166.18092 1029.50503
|
|
1770.0000 -174.97811 -163.59516 11.38295 3.01255 -165.20076 1104.41852
|
|
1775.0000 -175.47425 -166.11278 9.36147 3.03590 -164.78908 1128.25561
|
|
1780.0000 -175.33419 -165.44343 9.89075 3.00543 -165.32612 1092.26327
|
|
1785.0000 -174.23003 -162.94695 11.28308 3.14448 -162.87531 1198.51208
|
|
1790.0000 -172.91049 -161.76608 11.14441 3.21657 -161.60459 1282.56582
|
|
1795.0000 -173.57753 -162.78405 10.79348 3.14737 -162.82430 1172.61799
|
|
1800.0000 -177.11898 -165.85464 11.26434 3.12427 -163.23158 1186.32904
|
|
1805.0000 -176.14772 -165.66995 10.47777 2.99257 -165.55293 1107.38533
|
|
1810.0000 -176.95885 -166.18237 10.77648 2.96611 -166.01922 1109.65471
|
|
1815.0000 -176.15660 -163.92235 12.23425 2.97389 -165.88217 1098.83025
|
|
1820.0000 -175.86852 -165.54587 10.32265 3.02359 -165.00606 1104.00587
|
|
1825.0000 -175.07017 -165.61840 9.45176 3.06836 -164.21703 1132.70937
|
|
1830.0000 -176.55239 -165.24349 11.30890 3.05488 -164.45460 1129.89518
|
|
1835.0000 -175.10402 -163.35078 11.75323 3.09500 -163.74748 1169.44951
|
|
1840.0000 -176.45309 -165.08225 11.37084 3.09986 -163.66182 1153.95034
|
|
1845.0000 -174.58319 -164.31566 10.26753 3.04140 -164.69221 1123.72592
|
|
1850.0000 -175.12218 -162.88634 12.23584 3.06215 -164.32647 1106.83458
|
|
1855.0000 -175.16281 -164.24843 10.91438 3.08399 -163.94146 1150.55885
|
|
1860.0000 -174.61030 -163.19672 11.41358 3.07397 -164.11803 1138.73780
|
|
1865.0000 -177.04616 -167.20231 9.84385 3.02872 -164.91576 1100.96527
|
|
1870.0000 -174.61327 -160.80212 13.81115 3.07213 -164.15054 1131.04986
|
|
1875.0000 -173.26175 -162.03234 11.22941 3.23839 -161.22000 1285.81172
|
|
1880.0000 -175.37496 -165.70639 9.66857 3.06004 -164.36368 1152.94752
|
|
1885.0000 -174.29386 -163.69543 10.59843 3.03922 -164.73065 1124.08822
|
|
1890.0000 -172.55188 -161.14051 11.41137 3.10344 -163.59868 1173.43011
|
|
1895.0000 -174.84145 -164.91250 9.92895 3.11970 -163.31199 1162.60823
|
|
1900.0000 -173.63399 -162.47084 11.16315 3.07760 -164.05416 1155.93090
|
|
1905.0000 -174.23992 -163.92516 10.31476 3.08650 -163.89727 1160.03513
|
|
1910.0000 -174.56626 -163.25483 11.31143 3.09568 -163.73549 1128.59151
|
|
1915.0000 -175.15935 -164.02819 11.13115 3.10475 -163.57565 1144.29077
|
|
1920.0000 -175.27700 -165.93246 9.34454 3.05282 -164.49097 1127.06197
|
|
1925.0000 -174.80571 -164.83140 9.97431 2.98113 -165.75454 1083.46519
|
|
1930.0000 -174.69061 -164.46585 10.22475 3.04284 -164.66683 1131.73491
|
|
1935.0000 -173.16423 -162.47234 10.69189 3.09103 -163.81743 1123.22232
|
|
1940.0000 -175.16334 -163.20473 11.95860 3.14462 -162.87284 1221.80087
|
|
1945.0000 -175.55525 -163.90654 11.64871 3.11295 -163.43114 1192.58127
|
|
1950.0000 -177.12218 -164.40900 12.71318 3.00864 -165.26963 1121.14974
|
|
1955.0000 -175.07897 -164.11345 10.96552 3.14589 -162.85042 1204.41742
|
|
1960.0000 -176.43193 -164.40367 12.02826 3.14223 -162.91498 1193.13496
|
|
1965.0000 -173.55201 -164.79485 8.75716 3.04793 -164.57716 1110.74034
|
|
1970.0000 -176.05196 -165.14159 10.91038 3.06152 -164.33762 1119.45065
|
|
1975.0000 -176.09499 -165.38643 10.70856 3.00065 -165.41038 1098.21152
|
|
1980.0000 -178.62663 -165.93717 12.68945 2.98165 -165.74536 1084.47931
|
|
1985.0000 -174.29251 -165.13399 9.15852 2.96417 -166.05345 1077.92968
|
|
1990.0000 -174.09764 -162.66713 11.43051 3.11960 -163.31378 1178.14702
|
|
1995.0000 -174.50393 -162.42133 12.08260 3.18718 -162.12272 1206.04455
|
|
2000.0000 -174.36756 -164.03118 10.33638 3.20063 -161.88562 1225.19135
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 2 [min], 59.6979890 [s].
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|
main_MD> Deallocating global variables
|