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> -0.15573804095531932 -0.11861029172022122 0.10413394119712759 initial drift of cluster / NP1 for coalescence
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init> 0.42589538935758614 0.30869054305391036 0.22814913859333877 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 298.54805860445117
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -29.627418638483363 0.59586851451890310 -30.223287153002264 3.8449282204692918E-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) 2.58077 1.83739 0.43721
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force_rgl> df(natom) 0.00000 0.00000 0.00000
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5.0000 14 0 -29.26772 0.76274 2.04671 -29.41108 436.10843
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10.0000 14 0 -30.54237 1.10690 1.98461 -29.77183 825.52705
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15.0000 14 0 -31.54205 0.65283 1.74518 -31.16262 532.58573
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20.0000 14 0 -32.02268 0.47884 1.63139 -31.82360 331.55346
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25.0000 14 0 -31.59366 0.77721 1.62907 -31.83708 329.64649
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30.0000 14 0 -31.91555 0.55904 1.62412 -31.86584 344.36807
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35.0000 14 0 -32.01377 0.53627 1.62726 -31.84762 357.61519
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40.0000 14 0 -32.12366 0.35361 1.58612 -32.08659 278.70497
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45.0000 14 0 -31.79811 0.58437 1.60410 -31.98211 307.03623
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50.0000 14 0 -32.01608 0.31409 1.63147 -31.82314 355.81011
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55.0000 14 0 -32.04524 0.54219 1.59476 -32.03639 294.09821
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60.0000 14 0 -32.08015 0.36049 1.59753 -32.02027 265.17395
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65.0000 14 0 -31.73792 0.49017 1.61725 -31.90572 292.31453
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70.0000 14 0 -31.88414 0.65542 1.64482 -31.74561 347.06306
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75.0000 14 0 -32.09646 0.42341 1.59671 -32.02506 265.85725
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80.0000 14 0 -31.92317 0.39571 1.62021 -31.88857 301.24651
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85.0000 14 0 -31.90165 0.44466 1.60399 -31.98279 274.11823
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90.0000 14 0 -31.58709 0.68779 1.66843 -31.60843 395.26246
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95.0000 14 0 -31.58038 0.59841 1.66214 -31.64501 381.89933
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100.0000 14 0 -31.72824 0.57291 1.66305 -31.63970 384.53546
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105.0000 14 0 -31.99695 0.40545 1.60791 -31.96001 311.26973
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110.0000 14 0 -31.96779 0.39910 1.60976 -31.94925 316.04381
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115.0000 14 0 -31.84482 0.72213 1.60509 -31.97637 316.19050
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120.0000 14 0 -31.96705 0.56674 1.63709 -31.79052 353.37595
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125.0000 14 0 -31.97233 0.58247 1.59751 -32.02042 304.79128
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130.0000 14 0 -32.17823 0.37796 1.58986 -32.06486 293.05254
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135.0000 14 0 -31.95084 0.53831 1.59114 -32.05739 275.24832
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140.0000 14 0 -31.73282 0.49114 1.66528 -31.62676 398.52638
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145.0000 14 0 -31.55159 0.52864 1.65770 -31.67078 372.15907
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150.0000 14 0 -32.02656 0.36437 1.62935 -31.83543 328.75904
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155.0000 14 0 -31.92585 0.51465 1.60960 -31.95018 299.46135
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160.0000 14 0 -31.63028 0.64833 1.63189 -31.82071 324.58625
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165.0000 14 0 -31.88277 0.68387 1.64876 -31.72270 369.43380
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170.0000 14 0 -31.97698 0.57942 1.62269 -31.87412 326.74376
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175.0000 14 0 -31.71140 0.66445 1.62527 -31.85915 341.05989
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180.0000 14 0 -31.75857 0.62010 1.64578 -31.74001 366.03910
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185.0000 14 0 -31.59492 0.65964 1.68744 -31.49804 421.80877
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190.0000 14 0 -31.94361 0.48110 1.64621 -31.73752 381.77930
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195.0000 14 0 -31.73123 0.66606 1.63683 -31.79199 374.33115
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200.0000 14 0 -32.07892 0.64562 1.61729 -31.90549 349.07903
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205.0000 14 0 -32.08968 0.51842 1.58093 -32.11672 256.55591
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210.0000 14 0 -31.99949 0.52263 1.57652 -32.14230 248.86101
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215.0000 14 0 -32.04537 0.38080 1.60356 -31.98527 279.54923
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220.0000 14 0 -31.72949 0.52573 1.61462 -31.92104 299.89266
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225.0000 14 0 -31.88880 0.45356 1.63237 -31.81793 323.37326
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230.0000 14 0 -31.72781 0.70767 1.62697 -31.84929 312.81240
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235.0000 14 0 -32.02292 0.41094 1.62394 -31.86691 332.23476
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240.0000 14 0 -31.58252 0.70899 1.62723 -31.84774 312.77873
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245.0000 14 0 -31.76692 0.68283 1.62086 -31.88477 327.02063
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250.0000 14 0 -31.47538 0.87533 1.65083 -31.71070 376.42054
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main_MD> EXECUTION TIME: 0 [day], 0 [hour], 0 [min], 0.7980371 [s].
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main_MD> Deallocating global variables
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