73 lines
5.0 KiB
Plaintext
73 lines
5.0 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_30.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 = 30 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: 30 3000
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main_MD> Size of nv and nvoiz: 30 3000
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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 = 30
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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> -4.5036491071583383E-002 -3.2886841844269557E-002 0.10284216349826683 initial drift of cluster / NP1 for coalescence
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init> 0.28630858465878412 0.35880976233224848 0.25044924597927043 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6250586627868528E-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) 0.71026 -0.93105 -0.36111
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force_rgl> df(natom) -1.37271 -1.04653 0.28120
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preparo> THERMALIZATION PROCESS AT 1144.1005914976040
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -66.449650531681456 2.7225965473328042 -69.172247079014255 5.1377711773545093E-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) 0.66849 -1.59178 -1.44478
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force_rgl> df(natom) -1.13152 0.35185 -0.72557
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -66.4525935 -70.5785394 4.1259459 -66.4523384 2.2836 868.3756
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10.0000 -66.4534414 -70.3340292 3.8805879 -66.4525233 2.2836 879.2093
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15.0000 -66.4533449 -70.4842787 4.0309338 -66.4523465 2.2836 856.7122
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20.0000 -66.4530576 -69.4200229 2.9669653 -66.4524306 2.2836 875.4592
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25.0000 -66.4524001 -69.7490725 3.2966724 -66.4523756 2.2836 853.0884
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30.0000 -66.4504634 -69.8917138 3.4412505 -66.4526351 2.2835 929.0411
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35.0000 -66.4503046 -70.0434851 3.5931805 -66.4525484 2.2836 894.1811
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40.0000 -66.4535978 -70.1903018 3.7367040 -66.4523657 2.2836 850.2557
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45.0000 -66.4545729 -69.6821319 3.2275590 -66.4524408 2.2836 861.1871
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50.0000 -66.4548533 -70.4825060 4.0276527 -66.4524025 2.2836 873.2531
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55.0000 -74.1679396 -74.1691889 0.0012492 -73.8661707 1.5157 13.0622
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60.0000 -74.4336599 -74.4341763 0.0005164 -74.3435338 1.4662 1.2251
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65.0000 -74.4490960 -74.4491108 0.0000148 -74.4448127 1.4558 0.0644
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70.0000 -74.4497702 -74.4497798 0.0000096 -74.4494869 1.4553 0.0029
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75.0000 -74.4500132 -74.4500166 0.0000034 -74.4499245 1.4552 0.0010
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80.0000 -74.4500502 -74.4500503 0.0000002 -74.4500391 1.4552 0.0001
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85.0000 -74.4500535 -74.4500535 0.0000000 -74.4500524 1.4552 0.0000
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90.0000 -74.4500538 -74.4500538 0.0000000 -74.4500537 1.4552 0.0000
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90.000000000000000 QUENCHING END FOR TPAR<TMIN -74.450053760811855 1.5931439927283118E-007
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