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_72.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 = 72 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: 72 7200
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main_MD> Size of nv and nvoiz: 72 7200
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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 = 72
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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> 4.8423806694906091E-002 -4.2783842141839540E-004 2.3687825951404149E-002 initial drift of cluster / NP1 for coalescence
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init> 0.33677967331766751 0.34988527922988871 0.29194116927285046 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8627126377858338E-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) -1.37837 4.00383 1.07020
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force_rgl> df(natom) -0.33501 -0.64141 -0.79446
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preparo> THERMALIZATION PROCESS AT 301.71904180668298
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -180.49311138541680 2.8767898486472032 -183.36990123406400 3.9124719746689229E-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= 401.00000000000000
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main_MD> interactions number 1 at Temperature= 401.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.53577 -1.61513 -0.85225
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force_rgl> df(natom) 1.84571 0.44428 -0.68434
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5.0000 -183.42067 -180.48913 2.93155 1.83412 -180.65693 343.48269
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10.0000 -184.06945 -180.41107 3.65839 1.85810 -180.24179 362.41726
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15.0000 -183.20552 -180.11842 3.08709 1.83245 -180.68575 330.31411
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20.0000 -183.19804 -179.67319 3.52485 1.87191 -180.00294 363.90999
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25.0000 -183.37791 -179.59247 3.78544 1.89383 -179.62342 373.91705
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30.0000 -183.14911 -179.51963 3.62948 1.91380 -179.27779 392.28557
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35.0000 -182.68058 -179.31992 3.36065 1.91097 -179.32677 402.63470
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40.0000 -182.99610 -179.05642 3.93969 1.91635 -179.23380 398.15144
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45.0000 -182.09836 -178.49295 3.60541 1.93198 -178.96327 416.09698
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50.0000 -183.42851 -179.10605 4.32246 1.93294 -178.94663 407.97926
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55.0000 -183.54192 -180.09957 3.44235 1.87706 -179.91379 375.49286
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60.0000 -183.24036 -179.65059 3.58977 1.86270 -180.16219 364.72454
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65.0000 -182.92038 -178.52982 4.39056 1.91258 -179.29893 407.32430
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70.0000 -182.37965 -178.36885 4.01081 1.94038 -178.81781 423.89870
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75.0000 -182.74550 -179.37855 3.36695 1.94740 -178.69634 436.81449
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80.0000 -183.20471 -179.51988 3.68483 1.91111 -179.32451 405.87881
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85.0000 -182.96944 -179.36026 3.60918 1.90098 -179.49968 395.17537
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90.0000 -182.69088 -178.58004 4.11085 1.94039 -178.81762 434.53837
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95.0000 -182.64494 -178.58796 4.05698 1.95064 -178.64032 447.93673
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100.0000 -183.43750 -179.40821 4.02929 1.92511 -179.08211 422.69403
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105.0000 -183.16423 -179.44030 3.72392 1.91223 -179.30507 412.58411
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110.0000 -182.47592 -178.76684 3.70908 1.93433 -178.92255 439.96410
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115.0000 -183.09798 -179.35752 3.74046 1.92183 -179.13888 433.69910
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120.0000 -183.32561 -179.26239 4.06322 1.90139 -179.49274 410.95417
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125.0000 -183.01348 -179.14702 3.86646 1.91097 -179.32687 428.11834
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130.0000 -183.45666 -179.51686 3.93981 1.90671 -179.40065 421.50826
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135.0000 -182.99177 -179.45264 3.53914 1.89258 -179.64509 404.80599
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140.0000 -183.09121 -179.60056 3.49066 1.89585 -179.58859 403.30703
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145.0000 -183.59215 -180.19674 3.39541 1.88911 -179.70520 400.02560
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150.0000 -184.08666 -180.46454 3.62212 1.86999 -180.03608 383.20747
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155.0000 -184.13887 -180.96813 3.17074 1.84406 -180.48484 355.81724
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160.0000 -184.10810 -180.75248 3.35562 1.83531 -180.63625 347.63640
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165.0000 -183.38933 -179.53666 3.85267 1.87246 -179.99338 381.77322
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170.0000 -183.00373 -178.48120 4.52253 1.92780 -179.03559 432.12388
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175.0000 -182.86728 -178.45289 4.41440 1.96009 -178.47681 462.15426
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180.0000 -183.95682 -179.86690 4.08991 1.90861 -179.36770 422.17381
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185.0000 -184.13484 -180.04358 4.09126 1.86513 -180.12027 386.00619
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190.0000 -183.77246 -180.04351 3.72895 1.86464 -180.12873 387.35258
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195.0000 -183.60062 -180.16380 3.43682 1.85978 -180.21283 382.67027
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200.0000 -183.86055 -180.18251 3.67805 1.86026 -180.20441 386.34618
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205.0000 -183.65106 -180.24202 3.40904 1.86000 -180.20905 388.16963
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210.0000 -184.05298 -180.47964 3.57334 1.82403 -180.83154 354.56810
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215.0000 -183.63618 -180.20889 3.42729 1.86358 -180.14703 389.32052
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220.0000 -183.60456 -179.77453 3.83003 1.85829 -180.23862 386.40093
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225.0000 -183.93550 -180.13830 3.79720 1.87826 -179.89292 404.79554
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230.0000 -183.76644 -179.61259 4.15384 1.90019 -179.51334 421.86336
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235.0000 -183.91950 -180.09229 3.82721 1.86325 -180.15281 392.57509
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240.0000 -183.29642 -179.90082 3.39560 1.86072 -180.19661 381.27297
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245.0000 -183.84113 -180.29260 3.54852 1.88688 -179.74386 398.46382
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250.0000 -183.83103 -180.09073 3.74030 1.85164 -180.35360 370.61235
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MELTING PROCESS: loop number 2 T-loop= 501.00000000000000
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main_MD> interactions number 2 at Temperature= 501.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -1.67797 -1.81399 -1.10741
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force_rgl> df(natom) -0.30895 0.87821 -3.30891
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255.0000 -183.60919 -179.10250 4.50668 1.91309 -179.29023 422.46866
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260.0000 -182.29739 -177.99243 4.30496 1.98447 -178.05473 474.06679
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265.0000 -182.48573 -177.76499 4.72074 1.98984 -177.96177 489.78320
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270.0000 -182.65056 -177.75781 4.89275 2.02631 -177.33062 516.76206
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275.0000 -182.15856 -177.25411 4.90445 2.02962 -177.27335 511.06714
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280.0000 -181.35227 -176.86007 4.49220 2.02027 -177.43522 509.54357
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285.0000 -181.43970 -177.59653 3.84317 2.01653 -177.49989 499.53672
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290.0000 -181.78258 -177.09973 4.68286 2.03614 -177.16060 501.60850
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295.0000 -182.25471 -176.69247 5.56224 2.03788 -177.13047 507.86713
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300.0000 -181.42995 -176.78902 4.64092 2.05045 -176.91282 513.68859
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305.0000 -181.51422 -176.71476 4.79945 2.03318 -177.21171 482.88801
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310.0000 -182.20073 -176.66355 5.53717 2.05797 -176.78272 505.53319
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315.0000 -180.75503 -176.43278 4.32225 2.07948 -176.41040 530.94368
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320.0000 -181.16700 -176.10940 5.05760 2.09207 -176.19261 544.78900
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325.0000 -181.71542 -176.98702 4.72840 2.07760 -176.44304 533.28658
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330.0000 -181.19596 -176.75060 4.44536 2.03947 -177.10291 488.36530
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335.0000 -181.12883 -176.77307 4.35576 2.04193 -177.06037 474.35243
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340.0000 -180.18582 -174.50953 5.67629 2.09413 -176.15682 528.81227
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345.0000 -181.47718 -175.68670 5.79047 2.14317 -175.30816 570.91733
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350.0000 -180.50816 -175.85438 4.65378 2.10950 -175.89082 537.12929
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355.0000 -180.63129 -175.54211 5.08918 2.12208 -175.67324 539.91549
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360.0000 -180.18365 -175.76747 4.41618 2.13250 -175.49290 517.57276
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365.0000 -180.53140 -176.08232 4.44908 2.11116 -175.86223 490.80880
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370.0000 -180.02153 -175.02157 4.99996 2.12716 -175.58531 502.85570
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375.0000 -180.65006 -175.04488 5.60519 2.13941 -175.37328 541.99413
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380.0000 -181.11167 -176.72990 4.38177 2.09144 -176.20339 507.20960
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385.0000 -180.63221 -176.50391 4.12830 2.06579 -176.64740 485.02857
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390.0000 -180.69682 -176.36291 4.33391 2.07148 -176.54889 486.70144
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395.0000 -181.72264 -176.07538 5.64726 2.07698 -176.45374 491.48874
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400.0000 -180.71197 -175.93038 4.78159 2.11443 -175.80555 521.68667
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405.0000 -180.49035 -175.55177 4.93858 2.12437 -175.63357 520.83758
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410.0000 -179.91608 -175.61541 4.30066 2.12957 -175.54355 531.16454
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415.0000 -181.75954 -176.70966 5.04988 2.12775 -175.57510 528.12668
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420.0000 -181.23663 -176.79069 4.44594 2.05645 -176.80908 497.09968
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425.0000 -180.29567 -175.61303 4.68264 2.09679 -176.11079 504.85486
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430.0000 -180.83774 -176.10194 4.73580 2.10417 -175.98307 519.74091
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435.0000 -181.81967 -176.71704 5.10263 2.07839 -176.42931 497.66867
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440.0000 -180.98662 -176.14082 4.84580 2.08613 -176.29544 498.56091
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445.0000 -180.21896 -175.63646 4.58251 2.08800 -176.26293 495.73665
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450.0000 -180.13614 -175.35040 4.78574 2.14722 -175.23803 533.97720
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455.0000 -180.53254 -175.65928 4.87326 2.14746 -175.23397 524.28672
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460.0000 -180.34703 -174.67778 5.66925 2.15934 -175.02830 549.05518
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465.0000 -179.91400 -174.28150 5.63250 2.22797 -173.84051 597.90556
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470.0000 -181.33290 -176.18875 5.14415 2.13247 -175.49331 530.14529
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475.0000 -181.24809 -176.64447 4.60362 2.07057 -176.56467 490.65949
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480.0000 -180.64239 -176.64304 3.99934 2.06559 -176.65086 487.82132
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485.0000 -181.01174 -176.12778 4.88396 2.06731 -176.62101 506.87277
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490.0000 -180.97502 -176.77161 4.20341 2.05280 -176.87219 481.52142
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495.0000 -182.65003 -177.78501 4.86502 2.02209 -177.40374 462.83301
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500.0000 -182.28055 -178.12217 4.15838 2.00215 -177.74875 476.72466
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MELTING PROCESS: loop number 3 T-loop= 601.00000000000000
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main_MD> interactions number 3 at Temperature= 601.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.89214 0.64095 -0.57404
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force_rgl> df(natom) -1.55008 -2.22640 -0.82890
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505.0000 -180.29894 -175.05492 5.24402 2.03894 -177.11205 501.98387
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510.0000 -180.39329 -176.01813 4.37516 2.15905 -175.03327 601.13110
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515.0000 -180.67106 -175.29517 5.37589 2.12263 -175.66366 562.90498
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520.0000 -179.33630 -175.30040 4.03590 2.10722 -175.93037 561.20214
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525.0000 -182.21525 -176.59479 5.62046 2.10524 -175.96458 563.02176
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530.0000 -179.78392 -174.46607 5.31785 2.15537 -175.09700 592.84903
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535.0000 -180.44387 -174.70587 5.73800 2.15657 -175.07621 593.25061
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540.0000 -180.84433 -174.88717 5.95716 2.20201 -174.28983 619.42568
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545.0000 -180.50129 -175.45120 5.05009 2.14304 -175.31038 558.81396
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550.0000 -180.38786 -174.92169 5.46616 2.11479 -175.79928 540.45039
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555.0000 -181.36210 -176.95518 4.40692 2.10490 -175.97057 552.94469
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560.0000 -181.20145 -175.83660 5.36484 2.09603 -176.12397 544.60735
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565.0000 -180.63287 -174.69084 5.94203 2.14701 -175.24170 597.53856
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570.0000 -180.42320 -174.95531 5.46789 2.14904 -175.20662 592.11402
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575.0000 -179.77657 -173.33286 6.44371 2.19936 -174.33560 619.44559
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580.0000 -179.02476 -173.60630 5.41846 2.22922 -173.81885 600.44494
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585.0000 -179.69917 -173.56536 6.13381 2.25776 -173.32494 609.84564
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590.0000 -179.09588 -173.39436 5.70152 2.24387 -173.56543 615.16066
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595.0000 -178.50492 -172.83563 5.66929 2.26186 -173.25399 627.94019
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600.0000 -178.93072 -172.96639 5.96433 2.30977 -172.42480 666.74263
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605.0000 -179.76622 -174.28148 5.48474 2.24130 -173.60985 601.56807
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610.0000 -178.92276 -173.80897 5.11379 2.22900 -173.82274 600.06761
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615.0000 -178.89529 -172.92392 5.97137 2.26018 -173.28301 604.80476
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620.0000 -179.37814 -174.09294 5.28520 2.21876 -173.99985 587.84803
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625.0000 -178.87330 -173.06508 5.80822 2.24539 -173.53909 603.41553
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630.0000 -179.01691 -173.15465 5.86226 2.26764 -173.15400 619.92814
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635.0000 -179.36742 -173.76315 5.60428 2.21950 -173.98717 606.11578
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640.0000 -178.94717 -172.38780 6.55937 2.25781 -173.32409 646.31404
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645.0000 -179.42536 -174.27566 5.14970 2.23049 -173.79687 604.07885
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650.0000 -180.31558 -174.65015 5.66543 2.20974 -174.15606 594.11378
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655.0000 -180.50145 -174.99899 5.50246 2.19008 -174.49624 578.57741
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660.0000 -179.25508 -174.93251 4.32257 2.16739 -174.88907 579.02760
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665.0000 -179.37244 -173.54927 5.82317 2.22009 -173.97685 591.20447
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670.0000 -178.85895 -173.05745 5.80150 2.25296 -173.40803 628.00685
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675.0000 -179.52792 -172.99811 6.52981 2.22534 -173.88599 612.19644
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680.0000 -178.90519 -174.45061 4.45458 2.27978 -172.94386 625.50912
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685.0000 -178.88044 -173.00827 5.87217 2.22609 -173.87311 588.58444
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690.0000 -177.86924 -171.65582 6.21342 2.35323 -171.67264 698.06599
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695.0000 -178.15416 -172.16098 5.99318 2.31955 -172.25559 661.97991
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700.0000 -179.43461 -173.46967 5.96494 2.29133 -172.74403 627.34047
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705.0000 -178.88275 -172.89277 5.98997 2.24247 -173.58960 595.05913
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710.0000 -179.96341 -174.21500 5.74841 2.27155 -173.08635 632.80793
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715.0000 -180.90541 -176.70265 4.20275 2.13315 -175.48165 523.72151
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720.0000 -180.92143 -175.60193 5.31950 2.09802 -176.08954 525.30643
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725.0000 -180.05394 -175.22091 4.83303 2.11340 -175.82334 525.72224
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730.0000 -180.12616 -175.00771 5.11845 2.16159 -174.98940 570.87939
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735.0000 -179.76418 -174.24444 5.51974 2.18405 -174.60061 582.28072
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740.0000 -179.26995 -174.34233 4.92762 2.21588 -174.04982 575.81940
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745.0000 -178.84784 -173.74229 5.10555 2.20169 -174.29534 548.78174
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750.0000 -178.85741 -173.86899 4.98842 2.22194 -173.94483 574.86262
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MELTING PROCESS: loop number 4 T-loop= 701.00000000000000
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main_MD> interactions number 4 at Temperature= 701.00000000000000
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) -0.41989 0.13610 -2.70377
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force_rgl> df(natom) -1.33487 -5.69555 6.12091
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755.0000 -178.73089 -172.12386 6.60703 2.25977 -173.29010 621.91633
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760.0000 -177.37380 -171.10097 6.27283 2.33132 -172.05179 646.92508
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765.0000 -178.38741 -172.51515 5.87226 2.32209 -172.21165 678.72567
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770.0000 -178.02915 -171.53692 6.49223 2.32392 -172.17997 643.38129
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775.0000 -180.02992 -172.68361 7.34631 2.33155 -172.04792 658.12625
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780.0000 -178.62099 -172.48623 6.13476 2.30981 -172.42416 651.76449
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785.0000 -178.03722 -171.80386 6.23336 2.29717 -172.64291 665.85932
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790.0000 -178.03471 -171.74217 6.29254 2.33557 -171.97830 674.33580
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795.0000 -177.09535 -171.04329 6.05206 2.33850 -171.92765 685.73717
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800.0000 -178.39623 -171.05991 7.33632 2.38107 -171.19082 702.61286
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805.0000 -177.20656 -169.97749 7.22906 2.43699 -170.22306 726.63691
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810.0000 -177.58480 -170.39748 7.18732 2.43364 -170.28095 731.73320
|
|
815.0000 -176.93473 -170.34827 6.58646 2.47381 -169.58576 765.46991
|
|
820.0000 -176.28042 -169.53757 6.74285 2.45127 -169.97592 739.67880
|
|
825.0000 -177.15613 -171.45426 5.70187 2.44777 -170.03653 727.90310
|
|
830.0000 -177.70819 -171.64829 6.05989 2.33154 -172.04803 651.80470
|
|
835.0000 -176.89447 -169.76577 7.12870 2.39188 -171.00373 709.02040
|
|
840.0000 -176.36425 -169.52276 6.84149 2.46836 -169.68014 755.16702
|
|
845.0000 -175.90276 -169.92390 5.97885 2.45091 -169.98218 735.14249
|
|
850.0000 -177.68783 -171.51049 6.17733 2.45689 -169.87861 763.56570
|
|
855.0000 -178.89905 -173.08915 5.80991 2.29292 -172.71643 629.96155
|
|
860.0000 -178.78613 -171.65517 7.13096 2.29273 -172.71973 643.80711
|
|
865.0000 -178.42568 -171.46538 6.96030 2.33449 -171.99692 686.73376
|
|
870.0000 -177.11105 -170.58910 6.52194 2.40486 -170.77913 700.45820
|
|
875.0000 -176.59299 -170.51231 6.08068 2.44712 -170.04777 729.66870
|
|
880.0000 -176.40406 -170.09356 6.31050 2.46062 -169.81406 781.72631
|
|
885.0000 -176.90463 -170.25826 6.64637 2.46294 -169.77392 739.17963
|
|
890.0000 -177.01391 -171.03838 5.97553 2.37690 -171.26300 693.25744
|
|
895.0000 -176.73817 -169.10700 7.63117 2.47541 -169.55808 755.91896
|
|
900.0000 -176.89615 -170.47147 6.42469 2.46877 -169.67299 755.65620
|
|
905.0000 -177.69078 -170.88719 6.80359 2.41323 -170.63423 711.22346
|
|
910.0000 -176.92626 -169.12448 7.80179 2.46466 -169.74406 718.19411
|
|
915.0000 -176.98407 -170.06470 6.91937 2.51267 -168.91332 819.62158
|
|
920.0000 -176.82166 -170.38575 6.43591 2.40719 -170.73872 697.19843
|
|
925.0000 -177.27950 -169.34610 7.93340 2.47341 -169.59276 761.19027
|
|
930.0000 -176.74086 -170.56801 6.17284 2.42630 -170.40809 721.72229
|
|
935.0000 -177.45384 -170.57784 6.87600 2.42890 -170.36296 723.87330
|
|
940.0000 -177.38411 -169.84699 7.53712 2.42214 -170.47998 739.50762
|
|
945.0000 -176.24378 -169.53065 6.71314 2.46193 -169.79143 751.03191
|
|
950.0000 -177.22037 -170.68681 6.53355 2.44386 -170.10408 720.21125
|
|
955.0000 -176.39760 -170.42349 5.97411 2.40084 -170.84863 680.78398
|
|
960.0000 -175.94033 -169.40209 6.53824 2.41205 -170.65464 716.42851
|
|
965.0000 -177.59186 -171.47744 6.11442 2.45470 -169.91648 754.06628
|
|
970.0000 -177.22709 -171.08050 6.14659 2.36295 -171.50439 658.61479
|
|
975.0000 -175.12353 -169.48587 5.63766 2.46527 -169.73354 756.97642
|
|
980.0000 -177.50287 -170.59492 6.90795 2.46375 -169.75982 742.45382
|
|
985.0000 -177.10670 -171.41627 5.69043 2.39818 -170.89464 711.33071
|
|
990.0000 -178.20657 -171.56908 6.63749 2.37345 -171.32279 708.16441
|
|
995.0000 -178.30824 -171.21402 7.09422 2.37965 -171.21536 699.48764
|
|
1000.0000 -178.39603 -172.03612 6.35992 2.37112 -171.36309 722.89505
|
|
MELTING PROCESS: loop number 5 T-loop= 801.00000000000000
|
|
main_MD> interactions number 5 at Temperature= 801.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 3.69711 0.92343 0.44705
|
|
force_rgl> df(natom) -1.01032 1.01118 2.72853
|
|
1005.0000 -177.79551 -170.24254 7.55297 2.36404 -171.48552 709.54540
|
|
1010.0000 -177.11833 -169.30727 7.81106 2.41972 -170.52184 724.46780
|
|
1015.0000 -177.33426 -169.90489 7.42936 2.46539 -169.73154 759.96641
|
|
1020.0000 -177.19024 -170.43666 6.75358 2.43686 -170.22524 734.38610
|
|
1025.0000 -175.25785 -166.97781 8.28005 2.55461 -168.18746 799.15635
|
|
1030.0000 -173.34895 -165.81099 7.53796 2.69032 -165.83867 892.57361
|
|
1035.0000 -175.49259 -165.20743 10.28516 2.71378 -165.43254 876.80275
|
|
1040.0000 -173.51356 -165.58725 7.92631 2.71547 -165.40330 906.40918
|
|
1045.0000 -176.57979 -168.36953 8.21027 2.58920 -167.58868 813.72401
|
|
1050.0000 -176.94355 -169.97333 6.97022 2.51831 -168.81555 773.89581
|
|
1055.0000 -175.80430 -169.23978 6.56452 2.49236 -169.26481 776.31697
|
|
1060.0000 -175.06062 -167.19471 7.86591 2.53551 -168.51793 762.95059
|
|
1065.0000 -175.66202 -168.56513 7.09689 2.55324 -168.21111 814.40193
|
|
1070.0000 -177.12374 -170.09156 7.03218 2.49995 -169.13331 780.06400
|
|
1075.0000 -176.20247 -170.02643 6.17604 2.47797 -169.51374 767.59269
|
|
1080.0000 -174.56922 -168.11618 6.45304 2.50379 -169.06699 748.44197
|
|
1085.0000 -174.15161 -167.35242 6.79918 2.62298 -167.00410 840.40769
|
|
1090.0000 -176.24917 -167.53380 8.71536 2.62884 -166.90275 871.15316
|
|
1095.0000 -176.68294 -169.24961 7.43334 2.52613 -168.68020 811.36940
|
|
1100.0000 -178.30373 -171.23620 7.06753 2.46993 -169.65287 786.34161
|
|
1105.0000 -176.38974 -169.58276 6.80698 2.43610 -170.23836 745.63589
|
|
1110.0000 -176.52974 -169.35983 7.16991 2.48064 -169.46760 748.91267
|
|
1115.0000 -176.48089 -169.66448 6.81641 2.51666 -168.84424 805.39361
|
|
1120.0000 -176.44084 -168.92820 7.51264 2.51377 -168.89424 801.56521
|
|
1125.0000 -176.41156 -170.33634 6.07522 2.46057 -169.81486 731.49194
|
|
1130.0000 -175.79879 -168.70528 7.09351 2.50711 -169.00944 772.36582
|
|
1135.0000 -176.21996 -167.82823 8.39173 2.54434 -168.36513 828.30837
|
|
1140.0000 -174.89812 -168.02079 6.87733 2.54779 -168.30543 818.82933
|
|
1145.0000 -175.80003 -168.79874 7.00129 2.52639 -168.67583 805.87942
|
|
1150.0000 -174.86996 -166.90774 7.96222 2.53430 -168.53880 800.06414
|
|
1155.0000 -175.26926 -167.17457 8.09469 2.63378 -166.81713 863.76966
|
|
1160.0000 -173.13988 -166.16483 6.97504 2.64900 -166.55377 878.95303
|
|
1165.0000 -175.87140 -168.14031 7.73109 2.66463 -166.28325 872.87117
|
|
1170.0000 -175.98763 -169.59678 6.39085 2.51824 -168.81676 799.64234
|
|
1175.0000 -174.95857 -167.91916 7.03941 2.51804 -168.82024 785.34994
|
|
1180.0000 -175.11509 -167.58474 7.53035 2.54600 -168.33635 785.88376
|
|
1185.0000 -176.14570 -168.43515 7.71054 2.59558 -167.47829 832.22192
|
|
1190.0000 -175.77743 -168.65767 7.11976 2.53487 -168.52904 800.78486
|
|
1195.0000 -176.11160 -168.22428 7.88732 2.55725 -168.14175 808.20451
|
|
1200.0000 -174.95200 -168.74993 6.20207 2.54578 -168.34023 762.67159
|
|
1205.0000 -175.62503 -168.25353 7.37150 2.53542 -168.51950 764.42971
|
|
1210.0000 -176.84103 -170.81742 6.02361 2.46038 -169.81823 743.74763
|
|
1215.0000 -177.01891 -169.17583 7.84308 2.39720 -170.91164 695.26738
|
|
1220.0000 -176.33415 -168.91733 7.41681 2.49865 -169.15584 775.28737
|
|
1225.0000 -174.00572 -165.98045 8.02527 2.54797 -168.30228 804.24238
|
|
1230.0000 -176.19212 -167.60062 8.59150 2.63015 -166.87994 869.47525
|
|
1235.0000 -174.80759 -167.12892 7.67867 2.58175 -167.71769 815.64218
|
|
1240.0000 -175.10839 -168.80483 6.30355 2.60528 -167.31039 843.27787
|
|
1245.0000 -175.26839 -167.63964 7.62875 2.51528 -168.86801 781.13462
|
|
1250.0000 -174.18282 -167.68894 6.49389 2.57870 -167.77045 833.25139
|
|
MELTING PROCESS: loop number 6 T-loop= 901.00000000000000
|
|
main_MD> interactions number 6 at Temperature= 901.00000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -5.91869 1.26780 6.05819
|
|
force_rgl> df(natom) -1.27382 1.50947 -3.01911
|
|
1255.0000 -173.74708 -166.06675 7.68033 2.59332 -167.51750 807.89144
|
|
1260.0000 -172.88562 -164.49130 8.39432 2.71365 -165.43495 886.29968
|
|
1265.0000 -171.76110 -164.48114 7.27996 2.77411 -164.38847 949.56751
|
|
1270.0000 -172.69660 -164.30032 8.39628 2.77711 -164.33652 925.93075
|
|
1275.0000 -174.06882 -163.80408 10.26475 2.76073 -164.62002 950.78666
|
|
1280.0000 -172.85267 -164.46493 8.38774 2.81681 -163.64956 988.56945
|
|
1285.0000 -174.12996 -165.99192 8.13804 2.70181 -165.63977 905.40866
|
|
1290.0000 -174.24636 -164.87523 9.37113 2.70443 -165.59441 898.28670
|
|
1295.0000 -176.22733 -166.82656 9.40077 2.66144 -166.33852 853.65163
|
|
1300.0000 -175.42573 -167.22343 8.20229 2.66124 -166.34194 855.09082
|
|
1305.0000 -175.01713 -166.90084 8.11629 2.63717 -166.75852 839.68687
|
|
1310.0000 -174.47881 -166.27701 8.20180 2.70284 -165.62198 921.76537
|
|
1315.0000 -174.50815 -165.40812 9.10003 2.71983 -165.32789 935.67580
|
|
1320.0000 -173.92410 -165.06599 8.85811 2.72712 -165.20179 888.09812
|
|
1325.0000 -174.28410 -165.17414 9.10996 2.71535 -165.40552 915.01089
|
|
1330.0000 -173.07264 -164.10828 8.96436 2.75206 -164.77008 958.84194
|
|
1335.0000 -173.82797 -164.23967 9.58830 2.75323 -164.74991 942.43065
|
|
1340.0000 -173.73038 -164.45545 9.27493 2.75122 -164.78460 931.44742
|
|
1345.0000 -175.71284 -166.55424 9.15860 2.70900 -165.51530 896.57618
|
|
1350.0000 -175.63163 -168.97004 6.66158 2.61692 -167.10900 835.78382
|
|
1355.0000 -175.17276 -166.40682 8.76594 2.60316 -167.34717 829.59008
|
|
1360.0000 -175.51110 -166.73388 8.77722 2.68673 -165.90086 895.90757
|
|
1365.0000 -174.90294 -166.44526 8.45768 2.68080 -166.00343 885.25219
|
|
1370.0000 -175.30445 -166.83810 8.46635 2.64163 -166.68128 886.59300
|
|
1375.0000 -175.14123 -166.82282 8.31842 2.62233 -167.01535 867.15066
|
|
1380.0000 -174.11067 -165.98913 8.12154 2.66183 -166.33178 876.08481
|
|
1385.0000 -174.07878 -165.59409 8.48469 2.68883 -165.86443 876.57104
|
|
1390.0000 -175.75588 -167.41620 8.33968 2.62074 -167.04292 845.68989
|
|
1395.0000 -174.77608 -166.18447 8.59161 2.60769 -167.26877 867.91336
|
|
1400.0000 -173.06081 -165.14171 7.91909 2.66740 -166.23532 900.10031
|
|
1405.0000 -171.73239 -162.04514 9.68725 2.78213 -164.24965 966.46271
|
|
1410.0000 -172.67670 -162.69091 9.98578 2.88512 -162.46722 1017.60277
|
|
1415.0000 -175.16465 -165.82885 9.33580 2.83133 -163.39817 988.95468
|
|
1420.0000 -174.58714 -165.15385 9.43328 2.68560 -165.92027 921.86176
|
|
1425.0000 -173.73503 -165.00005 8.73498 2.75155 -164.77893 961.77146
|
|
1430.0000 -174.72657 -165.16878 9.55780 2.75541 -164.71222 954.06146
|
|
1435.0000 -173.28652 -166.17601 7.11052 2.66218 -166.32561 863.81501
|
|
1440.0000 -175.60599 -167.57011 8.03588 2.62646 -166.94382 891.92627
|
|
1445.0000 -174.35844 -165.93291 8.42553 2.61760 -167.09714 837.71361
|
|
1450.0000 -173.63044 -164.46442 9.16602 2.68587 -165.91559 893.09553
|
|
1455.0000 -173.59776 -163.94081 9.65695 2.81840 -163.62201 974.47425
|
|
1460.0000 -175.64846 -166.32654 9.32192 2.71750 -165.36822 887.83367
|
|
1465.0000 -174.89925 -166.25279 8.64646 2.68275 -165.96971 882.64146
|
|
1470.0000 -172.12105 -162.46605 9.65500 2.77771 -164.32612 934.91734
|
|
1475.0000 -172.96750 -164.57150 8.39601 2.82941 -163.43134 987.36936
|
|
1480.0000 -173.84263 -165.11943 8.72320 2.69558 -165.74762 922.36298
|
|
1485.0000 -174.43184 -166.05273 8.37911 2.72767 -165.19228 940.55966
|
|
1490.0000 -173.18704 -165.71738 7.46966 2.73504 -165.06459 964.17403
|
|
1495.0000 -171.24020 -161.73177 9.50844 2.85068 -163.06338 996.15754
|
|
1500.0000 -174.40761 -164.94175 9.46586 2.81289 -163.71741 998.22338
|
|
MELTING PROCESS: loop number 7 T-loop= 1001.0000000000000
|
|
main_MD> interactions number 7 at Temperature= 1001.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.10567 3.02657 -0.23778
|
|
force_rgl> df(natom) -2.69410 -0.54220 0.16445
|
|
1505.0000 -173.32889 -164.47207 8.85682 2.78306 -164.23356 959.61999
|
|
1510.0000 -172.67329 -163.09517 9.57812 2.78716 -164.16272 963.26312
|
|
1515.0000 -174.62787 -163.81206 10.81581 2.77544 -164.36545 941.44777
|
|
1520.0000 -172.78511 -163.84087 8.94424 2.82451 -163.51618 982.12909
|
|
1525.0000 -173.14145 -163.57026 9.57119 2.82511 -163.50582 987.83457
|
|
1530.0000 -172.22346 -162.65159 9.57187 2.81811 -163.62704 981.22941
|
|
1535.0000 -174.04255 -162.64831 11.39424 2.88204 -162.52058 1034.40315
|
|
1540.0000 -171.45290 -162.93250 8.52040 2.85711 -162.95201 1028.05128
|
|
1545.0000 -171.66642 -162.52719 9.13923 2.90053 -162.20055 1007.81055
|
|
1550.0000 -173.55953 -166.00568 7.55384 2.78464 -164.20627 971.23838
|
|
1555.0000 -171.84911 -163.32186 8.52725 2.75566 -164.70788 917.44874
|
|
1560.0000 -170.56566 -161.41171 9.15395 2.89239 -162.34141 1022.92473
|
|
1565.0000 -173.09912 -161.95929 11.13983 2.92743 -161.73505 1037.75702
|
|
1570.0000 -172.96252 -163.61615 9.34637 2.83001 -163.42099 1008.58171
|
|
1575.0000 -174.09233 -164.33110 9.76123 2.78918 -164.12768 948.36052
|
|
1580.0000 -170.93912 -161.99531 8.94381 2.81984 -163.59709 965.69379
|
|
1585.0000 -171.49061 -161.61168 9.87893 2.90345 -162.15001 1037.41624
|
|
1590.0000 -172.69438 -162.49251 10.20186 2.85696 -162.95463 982.43154
|
|
1595.0000 -173.60424 -164.16482 9.43942 2.79977 -163.94439 982.25113
|
|
1600.0000 -171.53318 -162.40270 9.13049 2.86676 -162.78503 1029.12529
|
|
1605.0000 -172.16994 -161.32433 10.84561 3.02621 -160.02536 1118.25523
|
|
1610.0000 -172.49265 -163.51700 8.97565 2.92475 -161.78130 1086.46262
|
|
1615.0000 -174.39422 -167.03363 7.36059 2.74538 -164.88574 933.25371
|
|
1620.0000 -173.38820 -165.27132 8.11688 2.65719 -166.41202 892.79311
|
|
1625.0000 -173.89574 -164.14893 9.74682 2.79060 -164.10303 980.20806
|
|
1630.0000 -172.30702 -164.27453 8.03249 2.77296 -164.40833 941.36418
|
|
1635.0000 -171.88088 -162.95249 8.92839 2.84022 -163.24429 1003.73762
|
|
1640.0000 -171.41583 -164.73651 6.67932 2.78631 -164.17727 962.97258
|
|
1645.0000 -171.06783 -161.77222 9.29560 2.80299 -163.88863 974.46429
|
|
1650.0000 -173.47217 -162.34232 11.12984 2.90847 -162.06320 1050.93194
|
|
1655.0000 -171.24941 -159.70937 11.54004 2.92134 -161.84036 1049.31906
|
|
1660.0000 -169.05901 -159.64846 9.41055 3.06368 -159.37684 1157.38895
|
|
1665.0000 -171.16549 -160.30880 10.85669 2.98316 -160.77047 1058.62516
|
|
1670.0000 -172.93443 -163.36422 9.57022 2.91066 -162.02523 1053.80362
|
|
1675.0000 -172.48830 -163.71234 8.77596 2.85892 -162.92072 1017.70516
|
|
1680.0000 -173.27466 -163.31630 9.95836 2.87126 -162.70713 1043.99211
|
|
1685.0000 -170.25865 -161.47526 8.78339 2.91632 -161.92729 1047.75958
|
|
1690.0000 -172.34056 -162.69374 9.64682 2.87647 -162.61700 1013.24900
|
|
1695.0000 -171.63076 -163.16404 8.46671 2.86281 -162.85329 1023.31699
|
|
1700.0000 -172.50467 -162.26557 10.23910 2.86533 -162.80977 1032.04917
|
|
1705.0000 -173.43735 -163.43552 10.00183 2.87807 -162.58922 1050.02692
|
|
1710.0000 -173.15793 -162.99405 10.16388 2.86700 -162.78078 1018.38693
|
|
1715.0000 -171.64864 -162.73365 8.91499 2.88725 -162.43043 1053.84172
|
|
1720.0000 -172.56276 -164.02008 8.54268 2.82271 -163.54744 981.63485
|
|
1725.0000 -169.87103 -161.53922 8.33181 2.81814 -163.62639 972.84448
|
|
1730.0000 -172.30771 -162.42808 9.87962 2.90948 -162.04571 1071.37733
|
|
1735.0000 -172.28356 -163.56221 8.72135 2.83413 -163.34967 989.69444
|
|
1740.0000 -171.49095 -162.79925 8.69170 2.87428 -162.65479 1011.31918
|
|
1745.0000 -170.24931 -161.45942 8.78989 2.91978 -161.86733 1043.69120
|
|
1750.0000 -171.86356 -163.17817 8.68539 2.91729 -161.91052 1005.63398
|
|
MELTING PROCESS: loop number 8 T-loop= 1101.0000000000000
|
|
main_MD> interactions number 8 at Temperature= 1101.0000000000000
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.97421 -1.63374 -0.99162
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|
force_rgl> df(natom) 0.02533 2.44692 -3.87466
|
|
1755.0000 -171.04433 -160.57051 10.47382 2.88883 -162.40295 1026.32226
|
|
1760.0000 -170.70806 -160.09012 10.61794 2.96905 -161.01464 1087.37368
|
|
1765.0000 -170.70283 -160.88938 9.81345 3.01657 -160.19224 1128.52802
|
|
1770.0000 -171.65582 -159.96006 11.69576 3.00199 -160.44449 1128.66566
|
|
1775.0000 -171.50861 -160.70571 10.80290 2.97608 -160.89297 1091.26997
|
|
1780.0000 -168.23900 -158.17130 10.06770 3.02199 -160.09851 1134.82174
|
|
1785.0000 -171.55467 -160.86300 10.69167 2.98012 -160.82313 1080.45936
|
|
1790.0000 -169.70135 -160.63322 9.06813 3.00820 -160.33714 1127.03636
|
|
1795.0000 -170.93526 -161.02724 9.90801 3.01225 -160.26698 1119.04533
|
|
1800.0000 -169.66915 -160.22092 9.44823 2.93092 -161.67460 1066.68334
|
|
1805.0000 -171.43026 -161.18630 10.24396 2.96195 -161.13763 1124.93707
|
|
1810.0000 -172.16286 -161.84212 10.32075 2.93327 -161.63388 1059.79053
|
|
1815.0000 -171.91285 -162.07238 9.84047 2.93077 -161.67720 1081.71643
|
|
1820.0000 -170.35613 -160.12971 10.22641 2.95403 -161.27465 1098.55499
|
|
1825.0000 -170.34642 -159.17151 11.17490 3.06594 -159.33781 1143.93901
|
|
1830.0000 -171.04351 -160.82741 10.21610 3.02588 -160.03112 1127.85468
|
|
1835.0000 -171.46110 -159.39495 12.06615 3.02832 -159.98892 1145.46968
|
|
1840.0000 -169.52968 -159.02792 10.50176 3.08955 -158.92916 1175.30865
|
|
1845.0000 -167.89373 -158.46675 9.42698 3.17138 -157.51288 1217.39664
|
|
1850.0000 -170.01513 -159.07985 10.93527 3.04722 -159.66178 1124.39764
|
|
1855.0000 -172.12037 -161.43050 10.68987 2.99207 -160.61618 1086.87476
|
|
1860.0000 -171.51951 -160.33319 11.18632 2.96502 -161.08441 1090.95756
|
|
1865.0000 -171.93943 -163.06972 8.86971 2.89122 -162.36164 1038.99034
|
|
1870.0000 -171.10384 -161.38922 9.71461 2.95046 -161.33632 1095.56054
|
|
1875.0000 -170.86273 -161.13132 9.73142 2.93663 -161.57584 1041.64356
|
|
1880.0000 -169.45920 -159.36031 10.09889 3.01191 -160.27290 1129.87091
|
|
1885.0000 -169.45990 -157.81488 11.64501 3.10491 -158.66326 1166.34214
|
|
1890.0000 -169.86940 -159.13886 10.73054 3.09016 -158.91855 1152.41734
|
|
1895.0000 -169.56042 -160.75530 8.80513 3.06796 -159.30287 1155.58637
|
|
1900.0000 -172.01538 -161.13236 10.88302 3.04783 -159.65129 1174.39141
|
|
1905.0000 -172.02093 -160.89893 11.12199 2.99250 -160.60879 1117.56856
|
|
1910.0000 -172.31736 -161.61147 10.70588 2.95230 -161.30449 1062.12700
|
|
1915.0000 -167.92345 -158.53797 9.38548 3.02488 -160.04849 1132.31129
|
|
1920.0000 -171.38843 -161.18740 10.20104 3.05939 -159.45118 1157.64596
|
|
1925.0000 -170.30252 -159.47467 10.82785 2.93823 -161.54804 1086.35903
|
|
1930.0000 -170.65998 -160.66340 9.99658 3.04310 -159.73310 1137.60275
|
|
1935.0000 -173.20964 -164.09618 9.11347 2.86606 -162.79713 1013.71122
|
|
1940.0000 -171.34669 -161.12008 10.22661 2.86997 -162.72951 990.63817
|
|
1945.0000 -172.10123 -161.84839 10.25284 2.80665 -163.82538 987.32195
|
|
1950.0000 -173.20149 -162.42212 10.77937 2.90893 -162.05519 1021.82704
|
|
1955.0000 -172.97332 -163.22356 9.74977 2.84459 -163.16871 1018.00240
|
|
1960.0000 -170.52233 -162.45817 8.06416 2.83334 -163.36348 989.48955
|
|
1965.0000 -171.86586 -161.64364 10.22222 2.98007 -160.82395 1049.41213
|
|
1970.0000 -170.17400 -160.74779 9.42621 2.98183 -160.79349 1075.41182
|
|
1975.0000 -171.37802 -161.06391 10.31411 3.01766 -160.17330 1123.49031
|
|
1980.0000 -172.39521 -162.38484 10.01037 2.95896 -161.18935 1108.88125
|
|
1985.0000 -170.75834 -162.13123 8.62711 2.88545 -162.46153 1043.49678
|
|
1990.0000 -170.64745 -160.18016 10.46729 2.94435 -161.44221 1052.32453
|
|
1995.0000 -170.31665 -160.97930 9.33735 2.95350 -161.28376 1056.84333
|
|
2000.0000 -170.95597 -159.83881 11.11716 3.03368 -159.89610 1126.44777
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 2 [min], 58.5003793 [s].
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|
main_MD> Deallocating global variables
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