69 lines
4.6 KiB
Plaintext
69 lines
4.6 KiB
Plaintext
main_MD> Reading input file
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read_input> Process type: quenching
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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 fromtoQuench_36.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 = 36 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: 36 3600
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main_MD> Size of nv and nvoiz: 36 3600
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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 = 36
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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> -2.6035363173193896E-002 -3.0704415140212247E-002 -2.5325625865888587E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32096612214263537 0.31765552876624842 0.29705698889395815 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8157064229314022E-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) 0.92057 -1.36838 0.83997
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force_rgl> df(natom) 1.77166 -0.26245 -0.48495
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preparo> THERMALIZATION PROCESS AT 286.94067980183905
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -87.814225501185973 1.2022601344448305 -89.016485635630801 3.7254773662191476E-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 quenching
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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) -1.93498 -2.06324 -1.76038
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force_rgl> df(natom) 0.19046 1.11392 1.04247
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -87.8141937 -89.0476269 1.2334332 -87.8142559 1.6863 270.3070
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10.0000 -87.8145150 -89.2081517 1.3936367 -87.8142421 1.6863 274.5976
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15.0000 -87.8137453 -89.0213241 1.2075788 -87.8142222 1.6863 273.9323
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20.0000 -87.8136480 -88.8121352 0.9984872 -87.8141745 1.6864 268.5487
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25.0000 -87.8137556 -89.0372741 1.2235185 -87.8142627 1.6863 270.6758
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30.0000 -87.8145632 -89.2348027 1.4202395 -87.8142666 1.6863 280.5554
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35.0000 -87.8138050 -88.9117460 1.0979410 -87.8142736 1.6863 280.3490
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40.0000 -87.8149251 -89.1778575 1.3629324 -87.8141860 1.6864 278.7248
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45.0000 -87.8149937 -89.0166932 1.2016995 -87.8142490 1.6863 281.8462
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50.0000 -87.8134017 -88.9429022 1.1295005 -87.8142179 1.6863 269.0312
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55.0000 -90.3202261 -90.3202285 0.0000024 -90.2798237 1.4602 3.0003
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60.0000 -90.3202864 -90.3202865 0.0000002 -90.3202660 1.4565 0.0002
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65.0000 -90.3202940 -90.3202941 0.0000000 -90.3202917 1.4565 0.0000
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70.0000 -90.3202945 -90.3202945 0.0000000 -90.3202944 1.4565 0.0000
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70.000000000000000 QUENCHING END FOR TPAR<TMIN -90.320294539585618 2.6550046548668616E-007
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