71 lines
4.8 KiB
Plaintext
71 lines
4.8 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_37.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 = 37 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: 37 3700
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main_MD> Size of nv and nvoiz: 37 3700
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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 = 37
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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> -4.6009321390768784E-002 -4.3932572014947796E-002 -1.6480509760052203E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32665388633231351 0.31536967303989261 0.29184492046788002 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9444623352006430E-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) 0.82320 -0.66009 1.64635
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force_rgl> df(natom) -0.91876 -2.03340 0.88652
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preparo> THERMALIZATION PROCESS AT 329.19228420515668
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -90.299514690488266 1.3674667730810586 -91.666981463569329 3.7358233747815579E-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) -0.42876 0.30360 -0.14924
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force_rgl> df(natom) 4.55609 2.36621 1.80938
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -90.2999402 -91.7149425 1.4150023 -90.2995820 1.6977 290.2087
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10.0000 -90.3005203 -92.0079752 1.7074549 -90.2995195 1.6977 290.5661
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15.0000 -90.2990462 -91.4513881 1.1523419 -90.2994684 1.6977 272.1234
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20.0000 -90.2997640 -91.6121384 1.3123743 -90.2995649 1.6977 287.7509
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25.0000 -90.2993831 -91.6620661 1.3626830 -90.2995704 1.6977 287.6291
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30.0000 -90.2988815 -91.7143929 1.4155115 -90.2995275 1.6977 290.0812
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35.0000 -90.2995638 -91.7387537 1.4391899 -90.2995090 1.6977 290.4644
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40.0000 -90.2996660 -91.5813042 1.2816382 -90.2995426 1.6977 291.9412
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45.0000 -90.3009224 -92.0128008 1.7118784 -90.2995097 1.6977 290.5347
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50.0000 -90.2982722 -91.3388939 1.0406217 -90.2996115 1.6977 289.1887
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55.0000 -93.1502440 -93.1502504 0.0000064 -93.1003270 1.4454 3.7503
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60.0000 -93.1503924 -93.1503935 0.0000011 -93.1503465 1.4409 0.0006
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65.0000 -93.1504147 -93.1504150 0.0000003 -93.1504063 1.4409 0.0001
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70.0000 -93.1504224 -93.1504224 0.0000000 -93.1504191 1.4409 0.0000
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75.0000 -93.1504255 -93.1504255 0.0000000 -93.1504241 1.4409 0.0000
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80.0000 -93.1504271 -93.1504271 0.0000000 -93.1504264 1.4409 0.0000
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80.000000000000000 QUENCHING END FOR TPAR<TMIN -93.150427076863494 5.4303265828580694E-006
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