67 lines
4.4 KiB
Plaintext
67 lines
4.4 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_27.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 = 27 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: 27 2700
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main_MD> Size of nv and nvoiz: 27 2700
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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 = 27
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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> 6.0079021871366406E-002 -5.4006271345411909E-002 -0.25826265506446699 initial drift of cluster / NP1 for coalescence
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init> 0.44133169960432289 0.35403974686578521 0.25064510630160597 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.7444743041362650E-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) 0.81695 -1.52900 1.94225
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force_rgl> df(natom) 0.54522 1.15269 -1.68119
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preparo> THERMALIZATION PROCESS AT 265.24654403627181
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -64.550044818077680 1.5104077046230657 -66.060452522700743 3.7582400027127858E-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) -2.42242 -0.72647 -0.31818
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force_rgl> df(natom) 1.32969 -0.02496 -0.39834
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -64.5496791 -65.4461372 0.8964581 -64.5490736 1.6779 284.2429
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10.0000 -64.5489534 -65.4907741 0.9418207 -64.5490461 1.6779 280.3374
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15.0000 -64.5488643 -65.4546736 0.9058094 -64.5490922 1.6779 284.2144
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20.0000 -64.5493610 -65.7006401 1.1512790 -64.5490646 1.6779 288.3587
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25.0000 -64.5492670 -65.6011480 1.0518810 -64.5490891 1.6779 293.7916
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30.0000 -64.5488569 -65.6049017 1.0560448 -64.5491033 1.6779 290.7556
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35.0000 -64.5491531 -65.5990088 1.0498557 -64.5491386 1.6779 296.0161
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40.0000 -64.5482553 -65.3880874 0.8398321 -64.5491425 1.6779 291.4145
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45.0000 -64.5493032 -65.7154292 1.1661260 -64.5491292 1.6779 292.7429
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50.0000 -64.5496517 -65.6456266 1.0959749 -64.5490929 1.6779 295.2426
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55.0000 -66.6756637 -66.6756637 0.0000000 -66.6427481 1.4453 3.3915
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60.0000 -66.6756637 -66.6756637 0.0000000 -66.6756637 1.4416 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -66.675663679478433 2.2061482275370959E-012
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