158 lines
13 KiB
Plaintext
158 lines
13 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: 100
|
|
main_MD> Size of nv and nvoiz: 57 5700
|
|
main_MD> Size of nv and nvoiz: 57 5700
|
|
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 = 57
|
|
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
|
|
main_MD> EXECUTION TIME: 0 [day], 0 [hour], 0 [min], 28.2394515 [s].
|
|
main_MD> Deallocating global variables
|