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_32.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 = 32 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: 32 3200
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main_MD> Size of nv and nvoiz: 32 3200
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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 = 32
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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> -3.0075146235780892E-002 -2.4249678242675543E-002 5.5267196128745866E-002 initial drift of cluster / NP1 for coalescence
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init> 0.30431159673119135 0.34025680778220591 0.26946558212033112 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9206029980480502E-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) 0.81030 0.90073 -1.23364
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force_rgl> df(natom) -0.04830 3.18896 -0.20343
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preparo> THERMALIZATION PROCESS AT 320.96837098439795
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -76.644063837036043 1.4373549393825347 -78.081418776418573 3.9002341005690448E-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) 0.63791 -0.87826 -0.87798
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force_rgl> df(natom) 0.89438 1.27693 0.85427
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -76.6443452 -78.2046273 1.5602821 -76.6447000 1.7615 396.4859
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10.0000 -76.6444982 -78.2281688 1.5836706 -76.6447897 1.7615 413.8261
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15.0000 -76.6436747 -78.1510798 1.5074051 -76.6447784 1.7615 409.9510
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20.0000 -76.6443881 -78.1502345 1.5058464 -76.6447862 1.7615 411.0652
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25.0000 -76.6448726 -78.3557368 1.7108641 -76.6448210 1.7615 413.6342
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30.0000 -76.6448624 -78.4701724 1.8253100 -76.6447921 1.7615 415.9383
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35.0000 -76.6446153 -78.3923295 1.7477142 -76.6447889 1.7615 413.9002
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40.0000 -76.6436187 -78.0473317 1.4037129 -76.6448109 1.7615 412.1018
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45.0000 -76.6446717 -78.2909970 1.6463254 -76.6447400 1.7615 411.4440
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50.0000 -76.6456783 -78.4265729 1.7808947 -76.6447359 1.7615 410.8796
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55.0000 -79.8731471 -79.8731473 0.0000003 -79.7983690 1.4487 4.4769
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60.0000 -79.8731483 -79.8731483 0.0000000 -79.8731482 1.4412 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -79.873148263793951 2.8365279768482255E-012
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