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_100.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 = 100 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: 100 10000
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main_MD> Size of nv and nvoiz: 100 10000
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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 = 100
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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> 2.3696709987287078E-002 -1.6427251538731015E-002 4.6208017320091416E-002 initial drift of cluster / NP1 for coalescence
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init> 0.29899345085030044 0.31712014418969053 0.29576387825954087 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.7130278193093914E-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) -1.52241 3.83804 1.04190
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force_rgl> df(natom) -1.10777 0.65017 -1.31643
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preparo> THERMALIZATION PROCESS AT 1192.4001462327528
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -222.91737766984707 12.851558439099694 -235.76893610894678 7.0377669634692178E-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) 2.69497 1.10913 3.16858
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force_rgl> df(natom) -0.81454 -1.54258 -0.10280
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -222.9154891 -237.8659210 14.9504319 -222.9185535 3.3457 1162.6561
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10.0000 -222.9215797 -238.7755241 15.8539444 -222.9187009 3.3457 1169.9933
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15.0000 -222.9136285 -237.9433324 15.0297040 -222.9188569 3.3457 1180.3382
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20.0000 -222.9236268 -238.4429771 15.5193504 -222.9192075 3.3457 1214.4993
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25.0000 -222.9190770 -238.1252003 15.2061233 -222.9190624 3.3457 1188.0276
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30.0000 -222.9161691 -236.8224577 13.9062886 -222.9190557 3.3457 1191.4803
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35.0000 -222.9139549 -236.6161993 13.7022445 -222.9188492 3.3457 1185.2849
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40.0000 -222.9124052 -237.1946442 14.2822390 -222.9186719 3.3457 1175.1314
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45.0000 -222.9160796 -238.0637677 15.1476881 -222.9186014 3.3457 1171.1740
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50.0000 -222.9159266 -238.3306682 15.4147416 -222.9187903 3.3457 1173.9554
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55.0000 -259.8870226 -259.8979403 0.0109177 -258.2753218 1.7046 22.1027
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60.0000 -260.8307360 -260.8413222 0.0105862 -260.3608161 1.6078 1.4310
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65.0000 -261.1523524 -261.1541836 0.0018312 -261.0320973 1.5767 0.3831
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70.0000 -261.1842468 -261.1842526 0.0000057 -261.1781913 1.5699 0.0379
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75.0000 -261.1843568 -261.1843569 0.0000001 -261.1843330 1.5696 0.0001
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80.0000 -261.1843588 -261.1843588 0.0000000 -261.1843583 1.5696 0.0000
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80.000000000000000 QUENCHING END FOR TPAR<TMIN -261.18435879258749 1.7407255598434194E-007
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