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_75.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 = 75 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: 75 7500
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main_MD> Size of nv and nvoiz: 75 7500
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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 = 75
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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> 1.5129337695239447E-002 1.0666113577801848E-002 7.1841465714346381E-002 initial drift of cluster / NP1 for coalescence
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init> 0.27491394234225436 0.32390251093618294 0.31375254027932975 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6802858051509617E-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) -0.85655 0.72628 -1.71387
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force_rgl> df(natom) -6.55808 1.23844 -4.32825
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preparo> THERMALIZATION PROCESS AT 1171.3351732035455
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -170.15522462599927 9.2722716996780452 -179.42749632567731 6.1125152443277937E-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) -1.72871 -1.34329 -1.34305
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force_rgl> df(natom) 2.61825 1.70242 0.62726
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -170.1582643 -180.0537530 9.8954887 -170.1582529 2.8728 965.8033
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10.0000 -170.1633454 -180.7549408 10.5915954 -170.1585130 2.8728 992.4719
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15.0000 -170.1547621 -178.5090306 8.3542686 -170.1585799 2.8728 976.4215
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20.0000 -170.1577008 -180.0130676 9.8553669 -170.1586059 2.8728 984.7254
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25.0000 -170.1612160 -180.4241834 10.2629674 -170.1582472 2.8728 987.4165
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30.0000 -170.1560951 -178.7043452 8.5482500 -170.1587128 2.8728 1004.0111
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35.0000 -170.1629795 -180.4656100 10.3026304 -170.1586316 2.8728 1017.1314
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40.0000 -170.1601470 -180.4462819 10.2861350 -170.1585636 2.8728 990.2848
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45.0000 -170.1602048 -179.8014690 9.6412641 -170.1584151 2.8728 974.1131
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50.0000 -170.1599917 -179.9157517 9.7557600 -170.1583447 2.8728 992.6711
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55.0000 -192.6668967 -192.7045624 0.0376657 -191.2915055 1.6845 17.5615
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60.0000 -193.3234389 -193.3246006 0.0011617 -193.0974768 1.5830 1.0309
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65.0000 -193.3554923 -193.3555974 0.0001050 -193.3454249 1.5690 0.0587
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70.0000 -193.3599796 -193.3599842 0.0000046 -193.3584137 1.5683 0.0086
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75.0000 -193.3600508 -193.3600508 0.0000000 -193.3600377 1.5682 0.0001
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80.0000 -193.3600511 -193.3600511 0.0000000 -193.3600510 1.5682 0.0000
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80.000000000000000 QUENCHING END FOR TPAR<TMIN -193.36005105615794 9.7926857658133477E-009
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