741 lines
70 KiB
Plaintext
741 lines
70 KiB
Plaintext
main_MD> Reading input file
|
|
read_input> Process type: growth
|
|
read_input> Input for metadynamics has been read
|
|
read_input> Metadynamics has not been chosen.
|
|
read_input> Reading initial positions from../seed.xyz
|
|
read_input> Finish reading initial positions
|
|
read_input> Validating positions
|
|
read_input> Initializing random number generator
|
|
read_input> Checking program
|
|
read_rgl> START READING FILE ../pot.pot
|
|
read_rgl>> END READING FILE ../pot.pot
|
|
READ_RGL>> atomic speciesAgAg imet1 4 imet2 4
|
|
READ_RGL>> atomic radius 1.4450000999999999 1.4450000999999999
|
|
read_rgl> PARAMETERS SELECTION
|
|
FOR IMET1 :: Ag 4
|
|
ECOH :: 2.9500000000000002 A :: 0.10308871000000000 QSI :: 1.1895434899999999
|
|
p :: 10.850000000000000 q :: 3.1800000000000002
|
|
ATOMIC RADIUS :: 1.4450000999999999
|
|
choice_pot> values:
|
|
frac = 0.12062503764379931 arete = 4.0870774781009569
|
|
choice_pot> mass is== 108.00000000000000 for elem1=
|
|
read_input> ntipo1 = 55 ntipo2 = 0
|
|
read_input> Finish reading input
|
|
main_MD> Allocating global variables
|
|
main_MD> Number of outputs that will be created: 650
|
|
main_MD> Size of nv and nvoiz: 68 6800
|
|
main_MD> Size of nv and nvoiz: 68 6800
|
|
main_MD> Number of time-steps (npas) = 50000
|
|
main_MD> Number of CVs (num_cv) = 1
|
|
main_MD> Max allowed number of atoms = 2900
|
|
main_MD> Max number of atoms = 68
|
|
main_MD> Consider changing parameter nsiz in module_parameters.f90 for performance
|
|
main_MD> collvar_wanted = F
|
|
main_MD> INPUT AND POTENTIAL FILE READING IS DONE
|
|
main_MD> THERMALIZATION IS STARTING
|
|
init> 0.17360185607051037 7.6367816392796842E-002 -0.10302275578301499 initial drift of cluster / NP1 for coalescence
|
|
init> 0.32436222945668236 0.32810190917016085 0.28141299377379403 scaling for velocity /for coalescence NP1
|
|
init.f90 > facguy = 1.8596158565290337E-003
|
|
preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
|
|
preparo> END t=0 TIME STEP
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.00000 -0.00000 0.00000
|
|
force_rgl> df(natom) 0.00000 0.00000 2.88576
|
|
preparo> THERMALIZATION PROCESS AT 299.38168639311766
|
|
preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
|
|
5000 -137.57732320016254 2.5632352971624148 -140.14055849732495 3.6564285253000721E-004
|
|
preparo> END THERMALISATION ON NPAST DEFINE IN PARACLUSTER MODULE
|
|
main_MD> Time-loop is starting for growth
|
|
main_MD> Now the computation of EXECUTION TIME starts
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 1.18740 0.30435 0.66987
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
5.0000 56 0 -137.80577 3.26362 1.85856 -137.99591 312.56267
|
|
10.0000 56 0 -139.87443 2.23350 1.80722 -138.74727 402.63599
|
|
15.0000 56 0 -140.19038 2.00192 1.72689 -139.92309 336.65621
|
|
20.0000 56 0 -139.83298 2.23923 1.72011 -140.02234 321.03142
|
|
25.0000 56 0 -140.49106 1.85929 1.69884 -140.33370 298.74733
|
|
30.0000 56 0 -139.88946 2.23597 1.70518 -140.24090 309.20481
|
|
35.0000 56 0 -139.71902 2.33893 1.73550 -139.79703 337.14759
|
|
40.0000 56 0 -140.21220 2.32082 1.73339 -139.82805 328.60301
|
|
45.0000 56 0 -140.27278 2.07695 1.68661 -140.51264 287.82385
|
|
50.0000 56 0 -140.01474 1.77818 1.70756 -140.20603 307.28256
|
|
55.0000 56 0 -140.32485 2.18477 1.70377 -140.26155 304.00254
|
|
60.0000 56 0 -139.87745 2.15202 1.70673 -140.21816 308.21876
|
|
65.0000 56 0 -140.10617 2.48531 1.72638 -139.93058 327.40971
|
|
70.0000 56 0 -140.13280 2.46977 1.70465 -140.24866 304.50452
|
|
75.0000 56 0 -140.48809 2.08610 1.71117 -140.15329 314.64077
|
|
80.0000 56 0 -139.78903 2.16550 1.71328 -140.12232 316.11480
|
|
85.0000 56 0 -140.57404 1.90417 1.71868 -140.04323 319.21860
|
|
90.0000 56 0 -140.62236 1.97931 1.67230 -140.72215 276.22128
|
|
95.0000 56 0 -140.58439 2.60661 1.69010 -140.46163 292.93443
|
|
100.0000 56 0 -140.60166 1.90935 1.67890 -140.62560 279.71089
|
|
105.0000 56 0 -140.44672 2.19800 1.67554 -140.67471 278.93081
|
|
110.0000 56 0 -140.42786 2.10082 1.68149 -140.58765 289.70163
|
|
115.0000 56 0 -140.49930 1.82150 1.70027 -140.31278 304.87165
|
|
120.0000 56 0 -139.35525 2.59373 1.72814 -139.90487 326.73212
|
|
125.0000 56 0 -140.56511 2.09752 1.71451 -140.10427 315.18159
|
|
130.0000 56 0 -139.85450 2.28991 1.70428 -140.25413 305.49361
|
|
135.0000 56 0 -139.88444 2.48332 1.73753 -139.76746 338.12921
|
|
140.0000 56 0 -139.63085 2.54385 1.72600 -139.93615 326.68141
|
|
145.0000 56 0 -140.02023 2.19072 1.73662 -139.78077 330.33691
|
|
150.0000 56 0 -140.13472 2.08978 1.73134 -139.85795 333.36985
|
|
155.0000 56 0 -139.80853 2.44969 1.71342 -140.12035 314.14444
|
|
160.0000 56 0 -139.82217 2.13248 1.70727 -140.21028 309.19681
|
|
165.0000 56 0 -140.37968 2.51674 1.71056 -140.16211 314.57131
|
|
170.0000 56 0 -140.49323 2.06651 1.69382 -140.40713 295.16981
|
|
175.0000 56 0 -140.34167 2.42729 1.70224 -140.28395 303.52732
|
|
180.0000 56 0 -140.57223 2.01362 1.69152 -140.44079 292.03579
|
|
185.0000 56 0 -140.34245 2.43192 1.68285 -140.56777 285.79494
|
|
190.0000 56 0 -140.31841 2.45764 1.71242 -140.13492 317.95893
|
|
195.0000 56 0 -140.36594 1.96525 1.70224 -140.28397 304.95775
|
|
200.0000 56 0 -140.19342 2.26299 1.70627 -140.22492 312.03443
|
|
205.0000 56 0 -140.23863 2.04982 1.71312 -140.12472 318.24346
|
|
210.0000 56 0 -140.37413 2.25700 1.69547 -140.38300 298.96279
|
|
215.0000 56 0 -140.02889 2.36573 1.70016 -140.31432 300.50088
|
|
220.0000 56 0 -139.84562 2.50471 1.72862 -139.89775 330.22339
|
|
225.0000 56 0 -140.17659 2.26837 1.72114 -140.00734 322.68277
|
|
230.0000 56 0 -140.13120 2.37416 1.71273 -140.13046 314.33357
|
|
235.0000 56 0 -139.66852 2.54735 1.72790 -139.90834 327.01305
|
|
240.0000 56 0 -140.19304 2.35475 1.72500 -139.95073 319.51270
|
|
245.0000 56 0 -140.71687 1.95098 1.69226 -140.42994 293.22004
|
|
250.0000 56 0 -140.60266 1.81847 1.69640 -140.36938 292.39182
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.28402 0.19591 -2.13798
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
255.0000 57 0 -140.23752 2.48616 1.88936 -140.16673 309.82598
|
|
260.0000 57 0 -141.85914 2.66530 1.84698 -140.79442 413.38344
|
|
265.0000 57 0 -142.10688 2.62331 1.76448 -142.01636 340.22852
|
|
270.0000 57 0 -142.04957 2.63192 1.74595 -142.29081 320.05370
|
|
275.0000 57 0 -142.32784 1.93757 1.74752 -142.26757 317.45741
|
|
280.0000 57 0 -142.24337 2.27656 1.74760 -142.26630 318.33278
|
|
285.0000 57 0 -142.56706 2.15443 1.74899 -142.24576 317.13066
|
|
290.0000 57 0 -142.41357 2.23376 1.73055 -142.51886 306.01422
|
|
295.0000 57 0 -142.15153 2.60540 1.73567 -142.44310 313.58244
|
|
300.0000 57 0 -142.48803 2.24184 1.74480 -142.30791 321.80167
|
|
305.0000 57 0 -143.04261 1.84457 1.70526 -142.89347 285.54301
|
|
310.0000 57 0 -142.78173 1.78547 1.69963 -142.97686 283.84187
|
|
315.0000 57 0 -142.39032 1.98531 1.70998 -142.82358 299.16162
|
|
320.0000 57 0 -142.68607 2.27955 1.72584 -142.58868 312.82917
|
|
325.0000 57 0 -142.34498 2.17701 1.73391 -142.46911 321.95570
|
|
330.0000 57 0 -142.14904 2.76014 1.75331 -142.18185 326.34712
|
|
335.0000 57 0 -142.99084 2.07484 1.73150 -142.50485 312.30923
|
|
340.0000 57 0 -142.58333 2.43610 1.71653 -142.72658 295.45041
|
|
345.0000 57 0 -142.95104 2.31902 1.71291 -142.78014 286.73250
|
|
350.0000 57 0 -142.66777 2.14571 1.72383 -142.61838 304.39016
|
|
355.0000 57 0 -142.48880 2.05348 1.72501 -142.60098 301.12712
|
|
360.0000 57 0 -143.00394 2.18514 1.72329 -142.62648 300.88615
|
|
365.0000 57 0 -142.30361 2.35659 1.71724 -142.71599 294.94586
|
|
370.0000 57 0 -142.28070 2.53491 1.75021 -142.22765 323.89671
|
|
375.0000 57 0 -142.75778 2.09241 1.72369 -142.62042 300.59332
|
|
380.0000 57 0 -142.75481 2.33898 1.71122 -142.80524 298.13360
|
|
385.0000 57 0 -142.57656 2.30039 1.71754 -142.71165 312.62728
|
|
390.0000 57 0 -142.98086 2.04188 1.72345 -142.62403 310.34651
|
|
395.0000 57 0 -143.10557 2.24860 1.70135 -142.95131 290.23940
|
|
400.0000 57 0 -142.87072 2.31859 1.69969 -142.97595 294.30377
|
|
405.0000 57 0 -142.93740 1.99996 1.69731 -143.01121 286.96288
|
|
410.0000 57 0 -142.88658 2.13393 1.71233 -142.78877 308.04496
|
|
415.0000 57 0 -142.58654 1.91726 1.71513 -142.74735 305.83015
|
|
420.0000 57 0 -143.41364 1.75127 1.68202 -143.23772 274.94116
|
|
425.0000 57 0 -143.08719 1.88699 1.68971 -143.12382 284.12711
|
|
430.0000 57 0 -143.33113 2.16994 1.67403 -143.35601 262.32336
|
|
435.0000 57 0 -142.46658 2.33617 1.70905 -142.83732 296.12712
|
|
440.0000 57 0 -142.44611 2.70076 1.73281 -142.48539 319.74813
|
|
445.0000 57 0 -142.37309 2.42774 1.71823 -142.70139 309.42527
|
|
450.0000 57 0 -142.30725 2.22402 1.73976 -142.38253 327.86134
|
|
455.0000 57 0 -142.46947 2.06885 1.72384 -142.61832 311.47296
|
|
460.0000 57 0 -142.59994 2.76227 1.71798 -142.70504 305.61516
|
|
465.0000 57 0 -142.53611 2.69345 1.74501 -142.30468 334.99114
|
|
470.0000 57 0 -142.90565 2.09821 1.71048 -142.81617 299.03609
|
|
475.0000 57 0 -143.05475 1.97079 1.70612 -142.88069 294.69222
|
|
480.0000 57 0 -143.20355 2.05989 1.70168 -142.94655 293.53228
|
|
485.0000 57 0 -143.09249 1.90978 1.71199 -142.79383 298.48944
|
|
490.0000 57 0 -142.37765 2.13452 1.70534 -142.89235 293.35902
|
|
495.0000 57 0 -142.34781 2.50815 1.73876 -142.39723 325.99978
|
|
500.0000 57 0 -142.02953 2.90610 1.75030 -142.22634 335.87322
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.83806 0.72996 0.72829
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
505.0000 58 0 -142.58442 3.52740 1.94873 -141.90091 374.84875
|
|
510.0000 58 0 -144.60724 2.54448 1.82168 -143.80457 382.95387
|
|
515.0000 58 0 -145.47925 2.34320 1.73634 -145.08326 314.91168
|
|
520.0000 58 0 -145.47746 1.98726 1.70058 -145.61901 285.39486
|
|
525.0000 58 0 -145.37999 1.91453 1.70766 -145.51298 288.59626
|
|
530.0000 58 0 -145.71864 1.85175 1.70951 -145.48528 277.90714
|
|
535.0000 58 0 -145.52589 1.82769 1.69986 -145.62979 266.44530
|
|
540.0000 58 0 -144.61711 2.38837 1.73922 -145.04009 304.16452
|
|
545.0000 58 0 -144.95557 2.38379 1.76893 -144.59486 334.63680
|
|
550.0000 58 0 -144.69383 2.47204 1.75669 -144.77834 322.61572
|
|
555.0000 58 0 -144.48128 2.47710 1.76717 -144.62126 331.85476
|
|
560.0000 58 0 -145.13222 2.17028 1.75358 -144.82490 317.85609
|
|
565.0000 58 0 -145.36803 2.04023 1.71603 -145.38761 278.81927
|
|
570.0000 58 0 -145.09780 2.14829 1.70352 -145.57498 271.96808
|
|
575.0000 58 0 -144.80721 2.30994 1.75841 -144.75258 316.28063
|
|
580.0000 58 0 -145.86481 1.74217 1.72372 -145.27231 289.28925
|
|
585.0000 58 0 -144.70489 2.51933 1.71833 -145.35315 281.72390
|
|
590.0000 58 0 -144.69842 2.16207 1.76630 -144.63431 321.77854
|
|
595.0000 58 0 -145.12832 2.23535 1.76426 -144.66496 324.10889
|
|
600.0000 58 0 -145.72152 1.98713 1.71625 -145.38425 283.59450
|
|
605.0000 58 0 -145.40637 2.58137 1.70336 -145.57736 296.38275
|
|
610.0000 58 0 -145.83772 1.67948 1.71724 -145.36934 311.14693
|
|
615.0000 58 0 -145.66007 2.11407 1.70087 -145.61472 294.62544
|
|
620.0000 58 0 -145.03612 2.14643 1.71639 -145.38221 308.39899
|
|
625.0000 58 0 -145.69307 2.04631 1.71616 -145.38558 312.95281
|
|
630.0000 58 0 -145.62089 2.10917 1.70071 -145.61715 295.33640
|
|
635.0000 58 0 -145.43500 2.29104 1.70762 -145.51359 304.84754
|
|
640.0000 58 0 -146.07321 1.98267 1.69721 -145.66960 302.87516
|
|
645.0000 58 0 -145.57221 2.17120 1.70755 -145.51457 302.90086
|
|
650.0000 58 0 -145.53062 2.12945 1.70575 -145.54164 306.01196
|
|
655.0000 58 0 -145.74984 2.13757 1.68934 -145.78750 286.03962
|
|
660.0000 58 0 -145.52763 2.17895 1.69450 -145.71020 289.28904
|
|
665.0000 58 0 -145.98295 1.77035 1.69769 -145.66231 294.00867
|
|
670.0000 58 0 -145.48842 2.39298 1.68969 -145.78217 290.27795
|
|
675.0000 58 0 -145.31449 2.54268 1.72580 -145.24122 321.54493
|
|
680.0000 58 0 -145.13131 2.23894 1.73371 -145.12264 327.43734
|
|
685.0000 58 0 -144.74880 2.41665 1.76188 -144.70049 356.15621
|
|
690.0000 58 0 -144.26154 3.12457 1.76827 -144.60473 359.56752
|
|
695.0000 58 0 -145.22377 2.45368 1.74947 -144.88657 343.19364
|
|
700.0000 58 0 -145.27979 2.59061 1.73734 -145.06817 334.45992
|
|
705.0000 58 0 -145.24745 2.40097 1.72611 -145.23646 320.80697
|
|
710.0000 58 0 -145.89210 2.12193 1.70133 -145.60787 298.76314
|
|
715.0000 58 0 -145.58211 2.25246 1.70284 -145.58512 299.96539
|
|
720.0000 58 0 -145.76818 2.35233 1.70778 -145.51110 303.43855
|
|
725.0000 58 0 -145.61806 2.40859 1.69881 -145.64560 295.20831
|
|
730.0000 58 0 -145.09154 2.22094 1.71841 -145.35182 316.04631
|
|
735.0000 58 0 -145.57020 2.26954 1.71898 -145.34339 316.79744
|
|
740.0000 58 0 -145.64705 1.78426 1.70493 -145.55392 300.67933
|
|
745.0000 58 0 -145.39160 2.32766 1.70223 -145.59426 298.56815
|
|
750.0000 58 0 -145.26753 2.56714 1.71983 -145.33065 314.02283
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.59982 1.66594 0.28806
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
755.0000 59 0 -145.49033 3.13964 1.88279 -145.51552 325.75296
|
|
760.0000 59 0 -147.24685 2.68380 1.81642 -146.52134 378.21980
|
|
765.0000 59 0 -147.61538 2.24540 1.73667 -147.73000 302.95880
|
|
770.0000 59 0 -147.76180 1.90256 1.75096 -147.51342 315.86239
|
|
775.0000 59 0 -147.64821 2.30977 1.75063 -147.51847 309.73993
|
|
780.0000 59 0 -147.08104 2.26377 1.74688 -147.57524 305.10357
|
|
785.0000 59 0 -147.27874 2.83556 1.76707 -147.26925 326.19031
|
|
790.0000 59 0 -148.16617 2.31564 1.73684 -147.72742 307.06644
|
|
795.0000 59 0 -148.30468 1.99132 1.70722 -148.17643 277.15689
|
|
800.0000 59 0 -147.51851 2.44825 1.73607 -147.73918 301.79032
|
|
805.0000 59 0 -147.27005 2.32909 1.74290 -147.63556 309.18323
|
|
810.0000 59 0 -147.56194 2.15149 1.73683 -147.72761 299.82691
|
|
815.0000 59 0 -147.48207 2.50901 1.75091 -147.51423 312.84683
|
|
820.0000 59 0 -147.22765 2.16000 1.75388 -147.46917 320.18969
|
|
825.0000 59 0 -147.99259 2.30285 1.73625 -147.73641 304.77971
|
|
830.0000 59 0 -147.73698 2.21333 1.73909 -147.69332 310.04840
|
|
835.0000 59 0 -148.11630 2.16517 1.73053 -147.82312 298.56594
|
|
840.0000 59 0 -147.70986 2.51021 1.72598 -147.89197 290.77261
|
|
845.0000 59 0 -147.01406 2.20237 1.77878 -147.09184 345.15841
|
|
850.0000 59 0 -147.56235 2.26528 1.75286 -147.48466 314.89606
|
|
855.0000 59 0 -147.41838 2.32992 1.75010 -147.52646 318.03050
|
|
860.0000 59 0 -147.53164 2.25682 1.76479 -147.30390 319.71403
|
|
865.0000 59 0 -147.24858 2.35793 1.76471 -147.30501 321.34113
|
|
870.0000 59 0 -147.14597 2.36966 1.75960 -147.38251 317.72586
|
|
875.0000 59 0 -147.53386 2.25687 1.76234 -147.34093 320.53340
|
|
880.0000 59 0 -147.37288 2.47947 1.75084 -147.51523 309.90191
|
|
885.0000 59 0 -147.66626 2.08617 1.75065 -147.51815 324.47965
|
|
890.0000 59 0 -147.62974 2.58027 1.74565 -147.59399 310.92511
|
|
895.0000 59 0 -147.76729 2.07649 1.74160 -147.65524 303.16319
|
|
900.0000 59 0 -147.82328 2.42331 1.75399 -147.46756 320.77417
|
|
905.0000 59 0 -147.46224 2.43480 1.73340 -147.77966 314.30851
|
|
910.0000 59 0 -147.99411 2.57098 1.72865 -147.85158 310.58594
|
|
915.0000 59 0 -147.74661 2.80867 1.72066 -147.97272 302.47266
|
|
920.0000 59 0 -147.17929 2.80914 1.75265 -147.48786 335.13546
|
|
925.0000 59 0 -147.63253 2.23597 1.75655 -147.42872 330.79598
|
|
930.0000 59 0 -148.17614 2.17663 1.72077 -147.97106 303.03356
|
|
935.0000 59 0 -147.64180 2.54067 1.73056 -147.82268 311.31624
|
|
940.0000 59 0 -147.64950 2.26460 1.74324 -147.63040 325.60894
|
|
945.0000 59 0 -147.34384 2.36763 1.74276 -147.63770 324.06964
|
|
950.0000 59 0 -148.49076 2.03174 1.71899 -147.99794 300.27914
|
|
955.0000 59 0 -148.61113 1.78417 1.67725 -148.63058 261.54469
|
|
960.0000 59 0 -147.92217 2.26994 1.70932 -148.14448 287.92617
|
|
965.0000 59 0 -147.70514 2.51141 1.72583 -147.89431 305.54871
|
|
970.0000 59 0 -148.02682 2.09262 1.74063 -147.66997 320.46713
|
|
975.0000 59 0 -147.73106 2.19148 1.71481 -148.06129 295.39183
|
|
980.0000 59 0 -147.73714 2.40510 1.74432 -147.61415 325.07624
|
|
985.0000 59 0 -148.55626 2.13445 1.71180 -148.10698 292.66212
|
|
990.0000 59 0 -148.03178 2.24438 1.69841 -148.30996 279.82706
|
|
995.0000 59 0 -147.91352 2.06472 1.73901 -147.69458 317.63215
|
|
1000.0000 59 0 -148.22445 2.25419 1.72960 -147.83711 307.53151
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.24619 -1.37656 -3.31143
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
1005.0000 60 0 -147.97374 3.20041 1.88243 -148.14946 298.96673
|
|
1010.0000 60 0 -149.98832 2.70865 1.83657 -148.85240 390.35963
|
|
1015.0000 60 0 -150.17069 2.65960 1.76346 -149.97284 346.54313
|
|
1020.0000 60 0 -150.38403 2.24674 1.74909 -150.19316 330.81910
|
|
1025.0000 60 0 -150.27896 2.61767 1.73718 -150.37569 320.18132
|
|
1030.0000 60 0 -150.81776 2.40271 1.73817 -150.36042 320.62382
|
|
1035.0000 60 0 -150.44650 2.78272 1.72353 -150.58484 304.09066
|
|
1040.0000 60 0 -150.78135 2.06190 1.70960 -150.79830 297.89996
|
|
1045.0000 60 0 -150.53715 2.61187 1.70708 -150.83698 292.73459
|
|
1050.0000 60 0 -150.39809 2.44862 1.75793 -150.05764 339.51413
|
|
1055.0000 60 0 -150.56103 2.34968 1.73185 -150.45740 316.43686
|
|
1060.0000 60 0 -150.62816 2.27901 1.70550 -150.86125 291.06507
|
|
1065.0000 60 0 -150.40562 2.70702 1.73448 -150.41706 314.33419
|
|
1070.0000 60 0 -151.05014 2.08224 1.71634 -150.69499 297.73616
|
|
1075.0000 60 0 -150.62576 2.29345 1.71579 -150.70347 303.26053
|
|
1080.0000 60 0 -151.09291 2.16983 1.71582 -150.70303 303.77058
|
|
1085.0000 60 0 -150.63735 2.65720 1.70677 -150.84167 291.58607
|
|
1090.0000 60 0 -151.08329 2.28028 1.71941 -150.64806 299.12198
|
|
1095.0000 60 0 -150.75123 2.66704 1.68618 -151.15736 271.51088
|
|
1100.0000 60 0 -151.12688 2.42095 1.70371 -150.88857 291.31264
|
|
1105.0000 60 0 -150.66061 2.20994 1.70133 -150.92513 286.59655
|
|
1110.0000 60 0 -149.75804 2.61874 1.75423 -150.11432 333.31571
|
|
1115.0000 60 0 -150.21875 2.48771 1.74422 -150.26775 327.03639
|
|
1120.0000 60 0 -150.07962 2.80992 1.74217 -150.29920 326.66625
|
|
1125.0000 60 0 -151.10452 2.30530 1.70338 -150.89373 289.63755
|
|
1130.0000 60 0 -151.06499 2.06068 1.69089 -151.08517 277.87627
|
|
1135.0000 60 0 -151.31779 1.71038 1.68555 -151.16699 272.79447
|
|
1140.0000 60 0 -151.44324 2.05035 1.66232 -151.52293 249.54018
|
|
1145.0000 60 0 -150.30586 2.64605 1.69334 -151.04759 276.27334
|
|
1150.0000 60 0 -149.54710 2.58544 1.76934 -149.88270 353.23472
|
|
1155.0000 60 0 -150.12786 2.34571 1.76206 -149.99428 343.29793
|
|
1160.0000 60 0 -149.89906 2.90654 1.76327 -149.97577 344.48476
|
|
1165.0000 60 0 -150.51975 2.55960 1.75249 -150.14095 332.32417
|
|
1170.0000 60 0 -150.54848 2.61105 1.73241 -150.44875 317.39944
|
|
1175.0000 60 0 -150.60258 2.47144 1.71867 -150.65936 303.44133
|
|
1180.0000 60 0 -150.09754 2.50916 1.73474 -150.41309 319.98536
|
|
1185.0000 60 0 -150.40842 2.51999 1.74842 -150.20338 333.33365
|
|
1190.0000 60 0 -150.58279 2.25957 1.70448 -150.87681 285.90065
|
|
1195.0000 60 0 -150.47505 2.51073 1.71049 -150.78475 296.30389
|
|
1200.0000 60 0 -150.91613 2.31039 1.73400 -150.42441 322.53708
|
|
1205.0000 60 0 -150.59016 2.35153 1.70010 -150.94390 284.06117
|
|
1210.0000 60 0 -150.71893 2.44765 1.72269 -150.59773 307.48385
|
|
1215.0000 60 0 -150.61769 2.22651 1.72922 -150.49772 309.42302
|
|
1220.0000 60 0 -150.29615 2.51172 1.73105 -150.46963 313.92864
|
|
1225.0000 60 0 -150.97756 2.02071 1.71936 -150.64871 299.40304
|
|
1230.0000 60 0 -150.60306 2.08408 1.71213 -150.75961 296.56941
|
|
1235.0000 60 0 -150.62892 2.19664 1.72766 -150.52163 310.94860
|
|
1240.0000 60 0 -150.43278 2.52075 1.70809 -150.82149 296.05333
|
|
1245.0000 60 0 -150.29041 2.40828 1.74683 -150.22770 334.13134
|
|
1250.0000 60 0 -150.49001 2.39460 1.73183 -150.45761 318.54803
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -0.26987 -0.53833 2.95610
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
1255.0000 61 0 -151.06742 2.92785 1.90483 -150.43271 337.56310
|
|
1260.0000 61 0 -153.00948 2.48989 1.79981 -152.06012 368.92856
|
|
1265.0000 61 0 -153.17858 2.47140 1.71289 -153.40707 295.16485
|
|
1270.0000 61 0 -153.68519 2.23975 1.70749 -153.49079 283.98399
|
|
1275.0000 61 0 -153.16237 2.43455 1.72884 -153.15984 305.48108
|
|
1280.0000 61 0 -152.88044 2.76536 1.75234 -152.79570 327.69317
|
|
1285.0000 61 0 -153.50226 2.19728 1.72382 -153.23764 300.50108
|
|
1290.0000 61 0 -153.78941 2.16571 1.70722 -153.49488 284.77980
|
|
1295.0000 61 0 -153.27606 2.30337 1.70296 -153.56090 279.23964
|
|
1300.0000 61 0 -153.57414 1.94785 1.73587 -153.05089 312.74983
|
|
1305.0000 61 0 -153.11043 2.19014 1.72223 -153.26235 303.50726
|
|
1310.0000 61 0 -152.88993 2.35106 1.72840 -153.16673 303.43787
|
|
1315.0000 61 0 -153.36502 2.22177 1.75524 -152.75073 328.09944
|
|
1320.0000 61 0 -152.88302 2.31813 1.72498 -153.21970 302.32202
|
|
1325.0000 61 0 -153.28955 2.28251 1.71962 -153.30271 292.82284
|
|
1330.0000 61 0 -153.03567 2.22650 1.72823 -153.16931 305.31517
|
|
1335.0000 61 0 -153.89650 1.97622 1.71568 -153.36385 288.14188
|
|
1340.0000 61 0 -153.22958 2.37352 1.70532 -153.52441 281.73079
|
|
1345.0000 61 0 -153.33576 2.29826 1.72739 -153.18237 303.09360
|
|
1350.0000 61 0 -153.27566 2.36121 1.71463 -153.38008 292.23458
|
|
1355.0000 61 0 -153.85248 2.24146 1.71319 -153.40242 293.25022
|
|
1360.0000 61 0 -153.16545 2.54459 1.70474 -153.53341 282.97545
|
|
1365.0000 61 0 -153.23196 2.51493 1.73287 -153.09750 301.74862
|
|
1370.0000 61 0 -153.24922 2.56372 1.72888 -153.15924 306.25040
|
|
1375.0000 61 0 -152.96585 2.49536 1.73994 -152.98781 316.02401
|
|
1380.0000 61 0 -153.10064 2.38900 1.72789 -153.17458 304.54183
|
|
1385.0000 61 0 -152.79101 2.61219 1.76156 -152.65283 340.06915
|
|
1390.0000 61 0 -153.43386 2.24540 1.75445 -152.76297 330.82074
|
|
1395.0000 61 0 -153.23864 2.38795 1.71701 -153.34312 294.79149
|
|
1400.0000 61 0 -153.89505 1.88198 1.70563 -153.51955 282.76760
|
|
1405.0000 61 0 -153.31521 2.40796 1.69110 -153.74467 270.35714
|
|
1410.0000 61 0 -153.41614 2.33047 1.73891 -153.00377 314.70487
|
|
1415.0000 61 0 -153.62984 2.23173 1.70510 -153.52775 282.26072
|
|
1420.0000 61 0 -153.98314 2.25276 1.67159 -154.04703 249.87934
|
|
1425.0000 61 0 -153.30258 2.26191 1.71345 -153.39842 292.84723
|
|
1430.0000 61 0 -153.52976 2.24872 1.71906 -153.31137 298.61002
|
|
1435.0000 61 0 -153.07666 2.46330 1.72351 -153.24242 301.01585
|
|
1440.0000 61 0 -153.63202 2.31675 1.72155 -153.27288 301.82244
|
|
1445.0000 61 0 -153.51440 2.03838 1.70415 -153.54247 281.05945
|
|
1450.0000 61 0 -152.97595 2.46138 1.72202 -153.26551 298.22838
|
|
1455.0000 61 0 -152.93945 2.38415 1.74346 -152.93327 321.98429
|
|
1460.0000 61 0 -153.23474 2.35603 1.71864 -153.31787 297.06004
|
|
1465.0000 61 0 -152.82085 2.70497 1.74311 -152.93871 316.17154
|
|
1470.0000 61 0 -152.47859 2.54434 1.75352 -152.77738 327.21779
|
|
1475.0000 61 0 -153.16098 2.07480 1.74174 -152.95994 316.90317
|
|
1480.0000 61 0 -153.02381 2.28001 1.72935 -153.15198 304.67363
|
|
1485.0000 61 0 -152.66708 2.49706 1.74348 -152.93298 324.13327
|
|
1490.0000 61 0 -153.38196 2.24508 1.74213 -152.95401 317.07974
|
|
1495.0000 61 0 -153.17802 2.39054 1.71066 -153.44155 288.88700
|
|
1500.0000 61 0 -153.85666 2.19931 1.70165 -153.58126 278.34012
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.47644 -1.60091 2.68335
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
1505.0000 62 0 -153.92482 2.57311 1.85214 -153.88646 263.83591
|
|
1510.0000 62 0 -155.21859 2.47077 1.80712 -154.59170 348.65621
|
|
1515.0000 62 0 -154.99324 2.69316 1.78041 -155.01002 331.85674
|
|
1520.0000 62 0 -155.28000 2.43457 1.78853 -154.88292 331.68055
|
|
1525.0000 62 0 -155.68799 2.13120 1.75703 -155.37625 304.65177
|
|
1530.0000 62 0 -155.37829 2.49411 1.73772 -155.67872 296.50843
|
|
1535.0000 62 0 -155.58674 2.55013 1.74346 -155.58886 308.82489
|
|
1540.0000 62 0 -155.74864 2.31307 1.74029 -155.63856 299.58056
|
|
1545.0000 62 0 -156.61245 1.80178 1.70329 -156.21810 281.34948
|
|
1550.0000 62 0 -156.45763 1.93281 1.70528 -156.18692 283.16419
|
|
1555.0000 62 0 -155.91038 2.72958 1.70248 -156.23075 282.06427
|
|
1560.0000 62 0 -155.88880 2.26497 1.72342 -155.90280 298.50655
|
|
1565.0000 62 0 -156.13669 2.35616 1.71417 -156.04767 292.81340
|
|
1570.0000 62 0 -155.87055 2.65783 1.72746 -155.83954 300.79855
|
|
1575.0000 62 0 -155.80785 2.36657 1.72295 -155.91018 302.50941
|
|
1580.0000 62 0 -155.71001 2.33939 1.73519 -155.71849 313.84640
|
|
1585.0000 62 0 -155.08172 2.74372 1.77013 -155.17106 345.06397
|
|
1590.0000 62 0 -156.27130 2.14196 1.74653 -155.54080 318.24402
|
|
1595.0000 62 0 -155.84857 2.48599 1.71897 -155.97256 291.50841
|
|
1600.0000 62 0 -156.05631 2.22944 1.72129 -155.93620 299.00589
|
|
1605.0000 62 0 -156.25176 1.89557 1.71507 -156.03354 295.04472
|
|
1610.0000 62 0 -156.19087 2.37425 1.68547 -156.49721 267.49022
|
|
1615.0000 62 0 -155.88997 2.42483 1.73232 -155.76341 311.27954
|
|
1620.0000 62 0 -156.11320 2.25866 1.71880 -155.97519 298.41119
|
|
1625.0000 62 0 -156.19662 2.33675 1.71359 -156.05681 293.66360
|
|
1630.0000 62 0 -156.52739 2.11375 1.69321 -156.37601 273.92710
|
|
1635.0000 62 0 -155.42802 2.90275 1.70037 -156.26385 280.05297
|
|
1640.0000 62 0 -156.10789 2.17379 1.72139 -155.93456 298.70560
|
|
1645.0000 62 0 -156.96918 1.68544 1.68878 -156.44545 268.84415
|
|
1650.0000 62 0 -155.95306 2.51335 1.68012 -156.58107 258.42253
|
|
1655.0000 62 0 -155.65317 2.39023 1.72259 -155.91585 299.34611
|
|
1660.0000 62 0 -156.40627 2.07059 1.72020 -155.95320 299.41579
|
|
1665.0000 62 0 -156.54705 1.95314 1.69066 -156.41596 271.44528
|
|
1670.0000 62 0 -156.35218 2.15841 1.69651 -156.32436 272.80538
|
|
1675.0000 62 0 -155.57711 2.61131 1.71495 -156.03541 291.21271
|
|
1680.0000 62 0 -155.79059 2.42592 1.74821 -155.51440 324.17463
|
|
1685.0000 62 0 -155.92554 2.42861 1.74257 -155.60288 315.28760
|
|
1690.0000 62 0 -156.04740 1.97105 1.71275 -156.06994 290.72449
|
|
1695.0000 62 0 -155.90968 2.41601 1.70327 -156.21842 280.49299
|
|
1700.0000 62 0 -155.82981 2.71030 1.73104 -155.78341 310.59107
|
|
1705.0000 62 0 -156.00052 2.12688 1.73262 -155.75862 305.10816
|
|
1710.0000 62 0 -155.58022 2.25518 1.73094 -155.78499 308.14829
|
|
1715.0000 62 0 -156.18541 2.63722 1.72391 -155.89506 300.39036
|
|
1720.0000 62 0 -156.18665 2.33648 1.70927 -156.12442 287.52069
|
|
1725.0000 62 0 -156.14335 2.38290 1.72200 -155.92506 300.47275
|
|
1730.0000 62 0 -155.58478 2.80611 1.74031 -155.63815 317.32457
|
|
1735.0000 62 0 -156.30785 2.01809 1.71441 -156.04392 292.01654
|
|
1740.0000 62 0 -156.63358 1.99748 1.69186 -156.39720 271.86733
|
|
1745.0000 62 0 -155.99508 2.28164 1.69942 -156.27875 281.25820
|
|
1750.0000 62 0 -155.96408 2.12252 1.71695 -156.00414 294.87124
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.37000 2.69415 0.97100
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
1755.0000 63 0 -156.60857 3.26747 1.86624 -156.30208 284.48055
|
|
1760.0000 63 0 -157.37928 2.84835 1.79686 -157.40057 353.47320
|
|
1765.0000 63 0 -158.37697 2.36759 1.76637 -157.88328 326.54705
|
|
1770.0000 63 0 -157.81034 2.69602 1.75055 -158.13379 313.23701
|
|
1775.0000 63 0 -157.84377 2.84983 1.76996 -157.82648 330.08900
|
|
1780.0000 63 0 -157.72570 2.52856 1.74961 -158.14863 306.11318
|
|
1785.0000 63 0 -158.27544 2.35466 1.75303 -158.09439 311.88097
|
|
1790.0000 63 0 -158.34347 2.66130 1.75047 -158.13501 309.49530
|
|
1795.0000 63 0 -157.55067 2.90045 1.79153 -157.48482 346.30410
|
|
1800.0000 63 0 -158.12430 2.53014 1.76474 -157.90899 322.26598
|
|
1805.0000 63 0 -157.81739 2.17796 1.75176 -158.11456 312.37728
|
|
1810.0000 63 0 -157.93520 2.65364 1.76927 -157.83739 333.24859
|
|
1815.0000 63 0 -158.51450 2.17901 1.74340 -158.24700 301.66236
|
|
1820.0000 63 0 -158.99277 2.05395 1.72347 -158.56252 287.33816
|
|
1825.0000 63 0 -159.15569 2.25559 1.69528 -159.00888 256.69374
|
|
1830.0000 63 0 -158.01644 2.52876 1.72831 -158.48579 285.90472
|
|
1835.0000 63 0 -158.13857 2.43701 1.74766 -158.17941 309.43898
|
|
1840.0000 63 0 -157.94234 2.58973 1.75567 -158.05260 314.77437
|
|
1845.0000 63 0 -158.76731 1.95686 1.73362 -158.40172 298.81982
|
|
1850.0000 63 0 -158.27636 2.29840 1.72071 -158.60624 280.70984
|
|
1855.0000 63 0 -158.56336 2.26069 1.73638 -158.35809 293.91188
|
|
1860.0000 63 0 -157.95831 2.59656 1.73705 -158.34751 295.94883
|
|
1865.0000 63 0 -158.48993 2.14434 1.74807 -158.17307 306.62246
|
|
1870.0000 63 0 -158.13547 2.60082 1.73699 -158.34838 297.90137
|
|
1875.0000 63 0 -157.93276 2.59730 1.75765 -158.02125 317.68196
|
|
1880.0000 63 0 -158.12753 2.71226 1.73605 -158.36333 296.96859
|
|
1885.0000 63 0 -158.22883 1.99691 1.75012 -158.14058 311.88416
|
|
1890.0000 63 0 -157.41940 2.79214 1.77015 -157.82336 316.39359
|
|
1895.0000 63 0 -157.69741 2.59079 1.80702 -157.23970 360.05879
|
|
1900.0000 63 0 -158.16152 2.79602 1.76169 -157.95727 337.04246
|
|
1905.0000 63 0 -158.14116 2.54613 1.75612 -158.04553 328.17038
|
|
1910.0000 63 0 -158.08336 2.66145 1.74595 -158.20655 323.25148
|
|
1915.0000 63 0 -158.67133 2.49104 1.73914 -158.31434 314.39034
|
|
1920.0000 63 0 -158.29856 2.21309 1.73346 -158.40433 306.01489
|
|
1925.0000 63 0 -158.42611 2.38779 1.74091 -158.28638 314.18818
|
|
1930.0000 63 0 -158.07244 2.44355 1.75155 -158.11786 316.84717
|
|
1935.0000 63 0 -157.36246 3.08967 1.77087 -157.81206 336.68728
|
|
1940.0000 63 0 -158.09368 2.37382 1.77655 -157.72212 343.98730
|
|
1945.0000 63 0 -158.39172 2.25839 1.73665 -158.35376 306.64894
|
|
1950.0000 63 0 -158.40192 2.43801 1.72963 -158.46502 295.58653
|
|
1955.0000 63 0 -158.24612 2.68293 1.72146 -158.59423 295.58158
|
|
1960.0000 63 0 -158.69147 2.54231 1.72911 -158.47314 302.04265
|
|
1965.0000 63 0 -158.83202 2.24483 1.70700 -158.82328 282.00295
|
|
1970.0000 63 0 -159.26244 2.42488 1.70846 -158.80006 285.29409
|
|
1975.0000 63 0 -158.59900 2.23491 1.71676 -158.66875 290.40828
|
|
1980.0000 63 0 -158.67741 2.30227 1.72700 -158.50654 299.94097
|
|
1985.0000 63 0 -158.14222 2.95127 1.72870 -158.47961 300.63119
|
|
1990.0000 63 0 -158.21529 2.45220 1.75495 -158.06400 324.55747
|
|
1995.0000 63 0 -158.34686 2.56737 1.74281 -158.25620 314.52524
|
|
2000.0000 63 0 -158.41212 2.39892 1.73287 -158.41359 306.41118
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.91143 -0.51456 -2.06441
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
2005.0000 64 0 -158.60168 3.24647 1.90212 -158.36611 306.98341
|
|
2010.0000 64 0 -160.15797 3.02167 1.84088 -159.34598 369.54662
|
|
2015.0000 64 0 -160.19510 2.57434 1.78430 -160.25118 325.48232
|
|
2020.0000 64 0 -160.48712 2.74132 1.78660 -160.21446 333.41401
|
|
2025.0000 64 0 -160.56888 2.48281 1.76469 -160.56501 307.14176
|
|
2030.0000 64 0 -160.20722 2.85319 1.77872 -160.34056 318.96971
|
|
2035.0000 64 0 -160.63106 2.65300 1.74950 -160.80798 297.23453
|
|
2040.0000 64 0 -161.30083 1.83245 1.75588 -160.70591 301.32294
|
|
2045.0000 64 0 -161.02344 2.71634 1.72231 -161.24301 275.74542
|
|
2050.0000 64 0 -161.51623 2.26155 1.72746 -161.16056 280.71892
|
|
2055.0000 64 0 -160.56078 2.46207 1.74085 -160.94647 306.36218
|
|
2060.0000 64 0 -160.93231 3.04504 1.74545 -160.87278 311.24486
|
|
2065.0000 64 0 -160.87279 2.60844 1.74478 -160.88352 305.63757
|
|
2070.0000 64 0 -160.48092 2.76807 1.77133 -160.45876 327.86319
|
|
2075.0000 64 0 -160.63252 2.56071 1.75817 -160.66925 312.62953
|
|
2080.0000 64 0 -160.78769 2.32847 1.75323 -160.74826 312.55338
|
|
2085.0000 64 0 -160.89984 2.43183 1.75519 -160.71691 317.62822
|
|
2090.0000 64 0 -161.24837 2.30546 1.73482 -161.04291 297.96418
|
|
2095.0000 64 0 -160.84887 2.49780 1.72464 -161.20569 286.29973
|
|
2100.0000 64 0 -160.95169 2.38378 1.75140 -160.77766 310.14613
|
|
2105.0000 64 0 -160.47785 2.95167 1.76131 -160.61910 321.24651
|
|
2110.0000 64 0 -160.84000 2.36144 1.76378 -160.57951 321.67150
|
|
2115.0000 64 0 -161.26216 2.56164 1.74357 -160.90289 298.78539
|
|
2120.0000 64 0 -160.61400 2.89510 1.73813 -160.98995 293.75664
|
|
2125.0000 64 0 -160.93204 2.34795 1.75349 -160.74410 307.74570
|
|
2130.0000 64 0 -160.92417 2.20415 1.74859 -160.82249 307.85551
|
|
2135.0000 64 0 -160.90288 2.52465 1.74817 -160.82928 306.59048
|
|
2140.0000 64 0 -161.36869 2.16525 1.73724 -161.00411 296.24363
|
|
2145.0000 64 0 -161.34175 2.40259 1.72335 -161.22639 285.83130
|
|
2150.0000 64 0 -161.28369 2.65521 1.72106 -161.26311 285.56960
|
|
2155.0000 64 0 -161.06175 2.67424 1.73449 -161.04815 295.62131
|
|
2160.0000 64 0 -161.40617 1.97151 1.72605 -161.18312 285.68408
|
|
2165.0000 64 0 -160.97132 2.37313 1.72582 -161.18684 287.24179
|
|
2170.0000 64 0 -160.58874 2.54048 1.75743 -160.68109 308.82910
|
|
2175.0000 64 0 -161.26964 2.88480 1.73814 -160.98981 297.64061
|
|
2180.0000 64 0 -160.88635 2.43100 1.72975 -161.12398 287.05608
|
|
2185.0000 64 0 -160.60375 2.42775 1.74091 -160.94541 303.77464
|
|
2190.0000 64 0 -161.13403 2.53407 1.74167 -160.93329 305.82944
|
|
2195.0000 64 0 -160.92881 2.74698 1.73928 -160.97153 302.50531
|
|
2200.0000 64 0 -160.91293 2.28294 1.75299 -160.75211 313.37760
|
|
2205.0000 64 0 -160.51722 2.75622 1.73285 -161.07440 292.49166
|
|
2210.0000 64 0 -160.93743 2.30810 1.74080 -160.94723 294.49105
|
|
2215.0000 64 0 -160.63908 2.80166 1.74086 -160.94627 302.38544
|
|
2220.0000 64 0 -160.91318 2.56185 1.75544 -160.71297 314.42448
|
|
2225.0000 64 0 -160.88042 2.59745 1.75350 -160.74406 314.51961
|
|
2230.0000 64 0 -161.84192 2.06903 1.70941 -161.44942 269.55961
|
|
2235.0000 64 0 -161.59399 2.16557 1.69919 -161.61290 264.53323
|
|
2240.0000 64 0 -161.05654 2.53754 1.73488 -161.04199 297.07839
|
|
2245.0000 64 0 -161.01257 2.14169 1.73254 -161.07932 293.21482
|
|
2250.0000 64 0 -160.87580 2.28399 1.76216 -160.60544 317.77009
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 2.79443 -1.90953 -0.72792
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
2255.0000 65 0 -160.82725 3.50349 1.92045 -160.70349 329.86189
|
|
2260.0000 65 0 -162.71067 2.42299 1.83632 -162.06359 367.29148
|
|
2265.0000 65 0 -162.67398 3.06642 1.79530 -162.72670 331.27934
|
|
2270.0000 65 0 -163.30650 2.74835 1.76009 -163.29592 304.08539
|
|
2275.0000 65 0 -163.12991 2.68119 1.74638 -163.51755 291.15705
|
|
2280.0000 65 0 -163.15840 2.51580 1.77278 -163.09081 314.59480
|
|
2285.0000 65 0 -163.49416 2.24103 1.74549 -163.53199 283.48995
|
|
2290.0000 65 0 -163.28785 2.85894 1.75931 -163.30864 305.64175
|
|
2295.0000 65 0 -163.91371 2.05898 1.74178 -163.59190 286.56554
|
|
2300.0000 65 0 -163.64021 2.21104 1.74202 -163.58806 280.57376
|
|
2305.0000 65 0 -163.65284 2.23174 1.75338 -163.40446 295.57533
|
|
2310.0000 65 0 -163.17457 2.49398 1.75223 -163.42307 291.75723
|
|
2315.0000 65 0 -163.19950 2.22124 1.78082 -162.96078 319.81808
|
|
2320.0000 65 0 -162.46019 2.78252 1.77252 -163.09495 315.54891
|
|
2325.0000 65 0 -163.15857 2.53210 1.79906 -162.66596 340.07833
|
|
2330.0000 65 0 -163.01923 2.61157 1.78147 -162.95040 321.19168
|
|
2335.0000 65 0 -163.24659 2.24900 1.77376 -163.07495 310.36554
|
|
2340.0000 65 0 -163.19390 2.61114 1.75133 -163.43758 293.70389
|
|
2345.0000 65 0 -163.61557 2.38331 1.75683 -163.34867 300.59783
|
|
2350.0000 65 0 -164.00763 2.04137 1.75170 -163.43158 303.34500
|
|
2355.0000 65 0 -162.84422 2.67229 1.73603 -163.68486 283.51999
|
|
2360.0000 65 0 -162.85488 2.88062 1.78236 -162.93600 327.78763
|
|
2365.0000 65 0 -163.91444 2.28330 1.74964 -163.46492 296.54065
|
|
2370.0000 65 0 -163.34467 2.04284 1.73949 -163.62893 286.22036
|
|
2375.0000 65 0 -163.84561 2.38828 1.71127 -164.08514 260.48699
|
|
2380.0000 65 0 -163.26086 2.77401 1.74247 -163.58080 298.20861
|
|
2385.0000 65 0 -163.85711 2.38268 1.74279 -163.57570 300.85966
|
|
2390.0000 65 0 -163.20300 2.41740 1.75355 -163.40173 311.23077
|
|
2395.0000 65 0 -163.19332 2.86379 1.76715 -163.18190 321.40248
|
|
2400.0000 65 0 -163.43479 2.41751 1.75972 -163.30195 312.46193
|
|
2405.0000 65 0 -163.47798 2.43766 1.71925 -163.95617 275.95485
|
|
2410.0000 65 0 -163.04039 2.87035 1.75628 -163.35754 312.94262
|
|
2415.0000 65 0 -163.41024 2.47624 1.76496 -163.21731 314.82854
|
|
2420.0000 65 0 -163.65381 2.29936 1.75499 -163.37835 312.07978
|
|
2425.0000 65 0 -163.62945 2.54479 1.73789 -163.65486 291.53655
|
|
2430.0000 65 0 -163.50560 2.74139 1.74255 -163.57959 296.42953
|
|
2435.0000 65 0 -163.16122 2.47816 1.74078 -163.60818 294.62694
|
|
2440.0000 65 0 -162.97690 2.73637 1.77850 -162.99832 329.53825
|
|
2445.0000 65 0 -163.20966 2.24724 1.76423 -163.22898 319.03637
|
|
2450.0000 65 0 -163.10377 2.79761 1.75087 -163.44498 305.07321
|
|
2455.0000 65 0 -163.24014 2.58599 1.75926 -163.30942 312.79419
|
|
2460.0000 65 0 -163.80603 2.28171 1.74643 -163.51681 305.38458
|
|
2465.0000 65 0 -163.73406 2.61708 1.72722 -163.82735 289.40565
|
|
2470.0000 65 0 -162.69562 3.03358 1.76342 -163.24209 318.11804
|
|
2475.0000 65 0 -163.20696 2.46062 1.75447 -163.38679 311.22440
|
|
2480.0000 65 0 -163.69974 2.42292 1.73881 -163.63992 299.19103
|
|
2485.0000 65 0 -163.19690 2.63043 1.75047 -163.45148 311.96194
|
|
2490.0000 65 0 -163.99784 2.45540 1.73004 -163.78184 293.41797
|
|
2495.0000 65 0 -164.88079 1.95382 1.68242 -164.55159 251.86458
|
|
2500.0000 65 0 -163.93661 2.30127 1.68361 -164.53232 255.80141
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.12943 1.73173 1.74329
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
2505.0000 66 0 -163.76584 3.61545 1.90433 -163.59915 323.78755
|
|
2510.0000 66 0 -164.57649 3.11199 1.87751 -164.03726 400.74906
|
|
2515.0000 66 0 -165.36860 2.60593 1.81417 -165.07162 349.30755
|
|
2520.0000 66 0 -165.38802 2.78823 1.78290 -165.58233 319.22475
|
|
2525.0000 66 0 -165.12683 2.83358 1.79649 -165.36040 344.40518
|
|
2530.0000 66 0 -165.64300 2.75256 1.79828 -165.33112 345.77917
|
|
2535.0000 66 0 -166.41762 2.18748 1.75651 -166.01332 309.17448
|
|
2540.0000 66 0 -166.71629 2.30296 1.73222 -166.41004 285.19551
|
|
2545.0000 66 0 -166.83573 2.02216 1.72297 -166.56118 275.53362
|
|
2550.0000 66 0 -166.73095 2.42033 1.71437 -166.70157 267.02331
|
|
2555.0000 66 0 -166.15907 2.54499 1.72856 -166.46977 286.09165
|
|
2560.0000 66 0 -165.84680 2.81004 1.75695 -166.00617 312.84177
|
|
2565.0000 66 0 -166.56585 2.27502 1.74726 -166.16435 299.75532
|
|
2570.0000 66 0 -165.79319 2.71167 1.74051 -166.27465 294.25258
|
|
2575.0000 66 0 -165.67980 2.86606 1.76954 -165.80059 320.06092
|
|
2580.0000 66 0 -166.17651 2.67534 1.77697 -165.67914 326.70651
|
|
2585.0000 66 0 -166.10884 2.39736 1.75378 -166.05789 305.85435
|
|
2590.0000 66 0 -166.13371 2.38120 1.74158 -166.25714 295.37205
|
|
2595.0000 66 0 -166.14184 2.73638 1.73893 -166.30049 295.52426
|
|
2600.0000 66 0 -166.41794 2.53420 1.74466 -166.20693 299.33436
|
|
2605.0000 66 0 -165.96884 2.84520 1.76311 -165.90550 311.95375
|
|
2610.0000 66 0 -166.62690 2.22760 1.74180 -166.25364 299.16339
|
|
2615.0000 66 0 -165.98312 3.01855 1.73628 -166.34369 289.83396
|
|
2620.0000 66 0 -166.22624 2.44041 1.74667 -166.17401 299.09771
|
|
2625.0000 66 0 -166.33926 2.65429 1.72624 -166.50767 278.46818
|
|
2630.0000 66 0 -166.28065 2.54432 1.73831 -166.31057 292.26097
|
|
2635.0000 66 0 -165.65545 2.37160 1.75422 -166.05074 305.38120
|
|
2640.0000 66 0 -166.14138 2.17315 1.75362 -166.06052 305.06521
|
|
2645.0000 66 0 -166.37174 2.30794 1.74676 -166.17253 300.24188
|
|
2650.0000 66 0 -166.52484 2.01092 1.73964 -166.28886 295.60860
|
|
2655.0000 66 0 -165.65655 2.89339 1.72792 -166.48030 285.12719
|
|
2660.0000 66 0 -166.22717 2.59040 1.74598 -166.18526 300.66218
|
|
2665.0000 66 0 -166.33238 2.69720 1.74937 -166.13001 303.25878
|
|
2670.0000 66 0 -166.15313 2.69959 1.73933 -166.29384 291.58430
|
|
2675.0000 66 0 -166.45319 2.35424 1.74104 -166.26594 295.84416
|
|
2680.0000 66 0 -166.12154 2.61312 1.73480 -166.36794 290.93331
|
|
2685.0000 66 0 -165.65202 3.09015 1.77088 -165.77870 323.46326
|
|
2690.0000 66 0 -165.47882 2.90238 1.75929 -165.96799 308.77610
|
|
2695.0000 66 0 -165.57617 2.59004 1.78337 -165.57468 335.56149
|
|
2700.0000 66 0 -165.82807 2.57617 1.77267 -165.74942 314.96486
|
|
2705.0000 66 0 -166.20220 2.16945 1.75891 -165.97420 300.92104
|
|
2710.0000 66 0 -166.23787 2.23555 1.75190 -166.08871 282.62473
|
|
2715.0000 66 0 -166.59790 2.25279 1.72702 -166.49504 270.10076
|
|
2720.0000 66 0 -166.04467 2.63268 1.73964 -166.28894 282.40970
|
|
2725.0000 66 0 -166.09561 2.37347 1.74558 -166.19190 288.09015
|
|
2730.0000 66 0 -165.77517 2.81471 1.75571 -166.02633 294.86928
|
|
2735.0000 66 0 -165.64176 2.53614 1.77594 -165.69607 316.03568
|
|
2740.0000 66 0 -165.59838 2.27969 1.80162 -165.27656 333.67287
|
|
2745.0000 66 0 -165.80194 2.57577 1.77868 -165.65134 309.17802
|
|
2750.0000 66 0 -165.46702 2.82632 1.77404 -165.72704 306.90593
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) 0.31319 -0.39878 -1.98883
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
2755.0000 67 0 -165.65214 3.51556 1.95270 -165.43797 331.11296
|
|
2760.0000 67 0 -167.81555 2.82270 1.87427 -166.73179 386.24331
|
|
2765.0000 67 0 -167.37284 2.90105 1.81893 -167.64463 341.23132
|
|
2770.0000 67 0 -167.98131 2.87930 1.80861 -167.81493 337.85851
|
|
2775.0000 67 0 -168.50843 2.84553 1.76601 -168.51760 295.68725
|
|
2780.0000 67 0 -168.69139 2.35187 1.76571 -168.52247 294.86564
|
|
2785.0000 67 0 -168.23669 3.09269 1.77622 -168.34914 308.91981
|
|
2790.0000 67 0 -168.39030 3.01348 1.80065 -167.94623 333.73789
|
|
2795.0000 67 0 -169.16722 2.31730 1.76201 -168.58353 301.58174
|
|
2800.0000 67 0 -169.11134 2.34859 1.72307 -169.22586 266.20321
|
|
2805.0000 67 0 -168.52488 2.85984 1.74136 -168.92423 283.61908
|
|
2810.0000 67 0 -168.29706 2.81706 1.77585 -168.35520 313.67490
|
|
2815.0000 67 0 -168.04926 3.19085 1.79956 -167.96413 338.75519
|
|
2820.0000 67 0 -168.58898 2.51331 1.76602 -168.51739 303.63165
|
|
2825.0000 67 0 -168.44727 2.79635 1.75992 -168.61808 295.17812
|
|
2830.0000 67 0 -167.95331 3.23683 1.77943 -168.29626 317.35097
|
|
2835.0000 67 0 -168.40123 2.66223 1.79901 -167.97327 330.05818
|
|
2840.0000 67 0 -168.32754 2.60970 1.78503 -168.20385 323.01736
|
|
2845.0000 67 0 -168.45484 2.51038 1.78311 -168.23548 318.87274
|
|
2850.0000 67 0 -168.51376 2.65118 1.75245 -168.74129 290.41088
|
|
2855.0000 67 0 -169.12033 2.26533 1.74420 -168.87735 283.73846
|
|
2860.0000 67 0 -169.20396 2.08689 1.73535 -169.02337 272.27002
|
|
2865.0000 67 0 -168.62066 2.46472 1.74099 -168.93028 282.60383
|
|
2870.0000 67 0 -168.42631 2.66352 1.76781 -168.48784 307.28306
|
|
2875.0000 67 0 -168.51032 2.78522 1.77363 -168.39190 310.61442
|
|
2880.0000 67 0 -168.44044 2.79717 1.76990 -168.45335 305.69581
|
|
2885.0000 67 0 -168.36161 2.74491 1.76897 -168.46884 305.71655
|
|
2890.0000 67 0 -168.33969 2.25413 1.77226 -168.41452 307.42715
|
|
2895.0000 67 0 -168.49972 2.62191 1.76768 -168.49007 302.85994
|
|
2900.0000 67 0 -168.62672 2.50931 1.75989 -168.61853 300.03832
|
|
2905.0000 67 0 -168.06007 2.78106 1.78248 -168.24597 314.91792
|
|
2910.0000 67 0 -168.41124 2.62529 1.80101 -167.94028 336.40229
|
|
2915.0000 67 0 -168.71672 2.17929 1.76044 -168.60948 301.99768
|
|
2920.0000 67 0 -168.82651 2.61391 1.74073 -168.93456 283.14401
|
|
2925.0000 67 0 -168.66496 2.20729 1.77643 -168.34578 312.30254
|
|
2930.0000 67 0 -168.51206 2.87371 1.75843 -168.64256 303.41240
|
|
2935.0000 67 0 -168.73140 2.58821 1.76108 -168.59889 305.48426
|
|
2940.0000 67 0 -168.91717 2.46628 1.75217 -168.74591 297.33883
|
|
2945.0000 67 0 -168.98944 2.25614 1.73584 -169.01529 280.02209
|
|
2950.0000 67 0 -168.66027 2.79174 1.78190 -168.25539 324.52666
|
|
2955.0000 67 0 -168.41430 2.32298 1.76144 -168.59293 303.25067
|
|
2960.0000 67 0 -168.56172 2.88266 1.77534 -168.36365 330.17959
|
|
2965.0000 67 0 -168.06558 3.21215 1.76101 -168.60002 320.92926
|
|
2970.0000 67 0 -168.50163 2.14571 1.78732 -168.16601 341.00426
|
|
2975.0000 67 0 -169.01538 2.66439 1.74894 -168.79914 313.01828
|
|
2980.0000 67 0 -169.94337 2.04567 1.71493 -169.36027 282.09153
|
|
2985.0000 67 0 -169.79470 1.93849 1.68673 -169.82541 254.02655
|
|
2990.0000 67 0 -169.08168 2.48235 1.69614 -169.67011 261.27607
|
|
2995.0000 67 0 -169.54429 2.14567 1.73006 -169.11058 295.51399
|
|
3000.0000 67 0 -169.11586 2.59484 1.73298 -169.06250 297.72938
|
|
force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
|
|
force_rgl> df(1) -1.86071 2.73900 0.16986
|
|
force_rgl> df(natom) 0.00000 0.00000 0.00000
|
|
3005.0000 68 0 -169.77416 3.05408 1.88193 -169.24724 311.22942
|
|
3010.0000 68 0 -170.73055 2.92013 1.81599 -170.34578 347.18465
|
|
3015.0000 68 0 -170.41455 3.06474 1.79915 -170.62634 335.03136
|
|
3020.0000 68 0 -171.50581 2.32817 1.78777 -170.81584 321.79554
|
|
3025.0000 68 0 -171.06144 2.67650 1.77983 -170.94828 314.87629
|
|
3030.0000 68 0 -170.87553 2.76635 1.77273 -171.06650 308.60925
|
|
3035.0000 68 0 -171.75840 2.18663 1.75381 -171.38165 289.66324
|
|
3040.0000 68 0 -172.39012 2.02302 1.71353 -172.05270 254.40566
|
|
3045.0000 68 0 -171.81032 2.28268 1.71960 -171.95169 262.32099
|
|
3050.0000 68 0 -171.29232 2.74611 1.76047 -171.27080 298.44422
|
|
3055.0000 68 0 -171.14867 2.26846 1.76225 -171.24100 298.02961
|
|
3060.0000 68 0 -170.90435 2.92013 1.76414 -171.20955 303.51079
|
|
3065.0000 68 0 -171.32430 2.30482 1.77919 -170.95884 311.78786
|
|
3070.0000 68 0 -171.45072 2.34435 1.75028 -171.44043 287.14739
|
|
3075.0000 68 0 -171.75898 2.18805 1.74990 -171.44689 282.58447
|
|
3080.0000 68 0 -171.14359 2.30979 1.73727 -171.65721 274.92536
|
|
3085.0000 68 0 -171.25334 2.68028 1.77497 -171.02922 306.17173
|
|
3090.0000 68 0 -170.86210 2.70427 1.76302 -171.22818 298.57975
|
|
3095.0000 68 0 -171.56972 2.54580 1.76939 -171.12207 307.40698
|
|
3100.0000 68 0 -171.70643 2.22889 1.73502 -171.69477 275.56159
|
|
3105.0000 68 0 -171.78602 2.23172 1.75081 -171.43161 291.55243
|
|
3110.0000 68 0 -171.57188 2.39610 1.74685 -171.49770 284.24490
|
|
3115.0000 68 0 -170.93429 2.25204 1.77511 -171.02678 300.59012
|
|
3120.0000 68 0 -171.27966 2.64973 1.76676 -171.16586 309.06058
|
|
3125.0000 68 0 -171.55946 2.60157 1.73928 -171.62382 280.41046
|
|
3130.0000 68 0 -171.92291 2.36066 1.72955 -171.78592 270.58864
|
|
3135.0000 68 0 -170.33363 3.08338 1.77462 -171.03494 312.94946
|
|
3140.0000 68 0 -171.15027 2.51865 1.80652 -170.50355 340.29358
|
|
3145.0000 68 0 -171.08552 2.82753 1.77982 -170.94832 316.65629
|
|
3150.0000 68 0 -171.07992 2.75985 1.77195 -171.07947 310.09603
|
|
3155.0000 68 0 -170.93718 2.49796 1.76841 -171.13837 307.90178
|
|
3160.0000 68 0 -171.62922 2.55279 1.75276 -171.39913 291.12098
|
|
3165.0000 68 0 -171.62185 2.17697 1.73902 -171.62810 280.63605
|
|
3170.0000 68 0 -171.29386 2.22495 1.73901 -171.62833 275.22555
|
|
3175.0000 68 0 -171.63012 2.22556 1.72556 -171.85232 266.92876
|
|
3180.0000 68 0 -171.70471 2.19070 1.73663 -171.66791 278.25483
|
|
3185.0000 68 0 -171.08899 2.83489 1.75467 -171.36729 296.60229
|
|
3190.0000 68 0 -170.89842 2.95240 1.79132 -170.75670 325.14434
|
|
3195.0000 68 0 -170.78937 2.77486 1.78157 -170.91919 316.72264
|
|
3200.0000 68 0 -170.92228 2.83556 1.77736 -170.98939 310.34314
|
|
3205.0000 68 0 -171.60295 2.43528 1.75375 -171.38268 291.09406
|
|
3210.0000 68 0 -171.08471 2.33167 1.75314 -171.39286 291.81631
|
|
3215.0000 68 0 -170.66711 2.79906 1.78779 -170.81555 316.96948
|
|
3220.0000 68 0 -170.99987 2.49089 1.78987 -170.78096 318.92876
|
|
3225.0000 68 0 -170.56457 2.80752 1.79576 -170.68286 329.44063
|
|
3230.0000 68 0 -171.32227 2.60460 1.77451 -171.03676 307.74793
|
|
3235.0000 68 0 -171.44683 2.66956 1.76122 -171.25819 297.78692
|
|
3240.0000 68 0 -170.77926 2.81909 1.75722 -171.32494 295.11977
|
|
3245.0000 68 0 -170.64341 2.92547 1.77522 -171.02503 312.29094
|
|
3250.0000 68 0 -171.49113 2.34915 1.76982 -171.11499 305.95338
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 3 [min], 19.1314845 [s].
|
|
main_MD> Deallocating global variables
|