68 lines
4.5 KiB
Plaintext
68 lines
4.5 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_98.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 = 98 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: 98 9800
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main_MD> Size of nv and nvoiz: 98 9800
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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 = 98
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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> 2.9717746975798900E-002 -1.5335490337499215E-002 4.8506182116709748E-002 initial drift of cluster / NP1 for coalescence
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init> 0.30273165589740486 0.31561331899772666 0.29991974388029669 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8502944150906549E-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) 2.35134 2.27830 -0.94835
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force_rgl> df(natom) -0.00785 1.34249 2.07161
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preparo> THERMALIZATION PROCESS AT 295.64866267738279
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -251.26737871662814 3.1413710315330787 -254.40874974816123 3.7487232269297412E-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) 3.40033 5.14849 3.95911
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force_rgl> df(natom) 0.65665 0.77461 0.24158
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -251.2684822 -254.8264331 3.5579509 -251.2681268 1.7798 280.7845
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10.0000 -251.2675676 -254.8298416 3.5622740 -251.2681897 1.7798 280.7647
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15.0000 -251.2671409 -254.7150178 3.4478770 -251.2682085 1.7798 282.5137
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20.0000 -251.2681097 -254.9317172 3.6636075 -251.2682942 1.7798 283.6637
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25.0000 -251.2686972 -254.9526371 3.6839399 -251.2682536 1.7798 282.6221
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30.0000 -251.2687459 -255.0255908 3.7568449 -251.2683888 1.7798 282.9840
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35.0000 -251.2674307 -254.7720747 3.5046440 -251.2682918 1.7798 283.0602
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40.0000 -251.2689225 -255.2723248 4.0034023 -251.2681885 1.7798 282.8985
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45.0000 -251.2690953 -255.1399517 3.8708565 -251.2682612 1.7798 283.3257
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50.0000 -251.2690252 -255.0731939 3.8041687 -251.2681788 1.7798 283.1711
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55.0000 -258.5955701 -258.5958399 0.0002698 -258.5036083 1.4394 2.8413
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60.0000 -258.5994275 -258.5994279 0.0000004 -258.5987523 1.4349 0.0043
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65.0000 -258.5994318 -258.5994318 0.0000000 -258.5994313 1.4349 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -258.59943183967937 9.5902103363077209E-009
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