105 lines
8.1 KiB
Plaintext
105 lines
8.1 KiB
Plaintext
main_MD> Reading input file
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read_input> Process type: growth
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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 from../seed.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 = 13 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: 50
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main_MD> Size of nv and nvoiz: 14 1400
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main_MD> Size of nv and nvoiz: 14 1400
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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 = 14
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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> -0.18779741415291248 -7.2309709439152839E-002 -0.33065212796004317 initial drift of cluster / NP1 for coalescence
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init> 0.32097234152523996 0.46444329609342205 0.22154599519134066 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8596158565290337E-003
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preparo> IN BIGVOI : LIMIT 1.2247448652052084 1.2247448652052084 1.2247448652052084
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preparo> END t=0 TIME STEP
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.00000 0.00000 0.00000
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force_rgl> df(natom) 0.00000 4.66620 2.88387
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preparo> THERMALIZATION PROCESS AT 301.73544676879908
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -30.034586546084892 0.34204598451045759 -30.376632530595348 3.6899159870043725E-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 growth
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main_MD> Now the computation of EXECUTION TIME starts
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force_rgl> LIMIT ON DISTANCE 0.99999991752029205 0.99999991752029205 0.99999991752029205
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force_rgl> df(1) 0.08466 -0.67414 -0.80208
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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5.0000 14 0 -29.68092 0.50013 1.98783 -29.75314 310.28769
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10.0000 14 0 -30.86575 0.89920 1.94447 -30.00496 712.03764
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15.0000 14 0 -31.57792 0.72286 1.68717 -31.49957 419.54431
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20.0000 14 0 -31.70167 0.71232 1.65434 -31.69027 371.86672
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25.0000 14 0 -31.91330 0.63341 1.63209 -31.81952 336.98155
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30.0000 14 0 -31.71786 0.39684 1.61896 -31.89580 305.19781
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35.0000 14 0 -31.78610 0.48627 1.65286 -31.69888 359.03081
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40.0000 14 0 -31.88253 0.59239 1.62634 -31.85297 323.00104
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45.0000 14 0 -32.04812 0.55213 1.59609 -32.02864 284.99767
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50.0000 14 0 -31.90963 0.60326 1.61204 -31.93602 320.68157
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55.0000 14 0 -31.74780 0.55976 1.61650 -31.91010 332.20126
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60.0000 14 0 -31.82209 0.58817 1.64569 -31.74053 350.18615
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65.0000 14 0 -31.91815 0.43240 1.61432 -31.92279 285.47392
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70.0000 14 0 -31.97494 0.64257 1.62078 -31.88521 341.35725
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75.0000 14 0 -31.94319 0.34965 1.61045 -31.94524 290.63961
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80.0000 14 0 -31.86679 0.63498 1.64119 -31.76666 370.37489
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85.0000 14 0 -31.84981 0.60435 1.62025 -31.88833 313.82809
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90.0000 14 0 -32.22484 0.38348 1.60073 -32.00171 301.65232
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95.0000 14 0 -31.89485 0.76668 1.60204 -31.99410 301.77065
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100.0000 14 0 -31.82867 0.52475 1.63054 -31.82856 350.06908
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105.0000 14 0 -32.00958 0.44372 1.61182 -31.93731 310.78538
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110.0000 14 0 -32.22969 0.36976 1.58244 -32.10793 261.96931
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115.0000 14 0 -32.24941 0.33912 1.57406 -32.15665 268.84887
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120.0000 14 0 -32.05430 0.32564 1.56110 -32.23191 233.05186
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125.0000 14 0 -31.91480 0.64109 1.60337 -31.98638 293.83403
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130.0000 14 0 -32.10887 0.31060 1.60364 -31.98482 293.60822
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135.0000 14 0 -31.96090 0.55231 1.61439 -31.92237 325.37428
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140.0000 14 0 -32.07633 0.40119 1.59508 -32.03453 278.89544
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145.0000 14 0 -32.20361 0.49009 1.57223 -32.16724 246.78224
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150.0000 14 0 -32.05791 0.41170 1.58106 -32.11595 267.56395
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155.0000 14 0 -31.86855 0.61199 1.58428 -32.09724 274.75943
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160.0000 14 0 -31.75518 0.58512 1.62752 -31.84606 343.59297
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165.0000 14 0 -31.70296 0.66821 1.64656 -31.73546 355.32959
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170.0000 14 0 -31.71836 0.59697 1.70038 -31.42287 458.38427
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175.0000 14 0 -31.90764 0.51530 1.63448 -31.80565 322.88748
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180.0000 14 0 -32.11179 0.42697 1.61080 -31.94321 310.37307
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185.0000 14 0 -31.70299 0.78162 1.62576 -31.85628 316.42688
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190.0000 14 0 -31.67331 0.57753 1.65284 -31.69903 371.17862
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195.0000 14 0 -31.90357 0.52583 1.65184 -31.70483 357.01773
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200.0000 14 0 -31.68270 0.69401 1.64648 -31.73598 352.47593
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205.0000 14 0 -31.74921 0.66901 1.65930 -31.66147 384.61372
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210.0000 14 0 -31.80544 0.52356 1.64131 -31.76599 359.69734
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215.0000 14 0 -31.81041 0.52854 1.63104 -31.82563 383.40380
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220.0000 14 0 -32.04876 0.51008 1.61890 -31.89614 329.94884
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225.0000 14 0 -31.97273 0.37955 1.59690 -32.02394 262.22833
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230.0000 14 0 -31.93782 0.34060 1.60315 -31.98764 257.56633
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235.0000 14 0 -31.75330 0.31177 1.62148 -31.88115 298.96201
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240.0000 14 0 -31.57540 0.75517 1.65278 -31.69938 353.88914
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245.0000 14 0 -31.79863 0.63136 1.62985 -31.83253 343.28176
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250.0000 14 0 -31.70341 0.59514 1.64847 -31.72437 373.55153
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main_MD> EXECUTION TIME: 0 [day], 0 [hour], 0 [min], 1.4836941 [s].
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main_MD> Deallocating global variables
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