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_31.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 = 31 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: 31 3100
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main_MD> Size of nv and nvoiz: 31 3100
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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 = 31
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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> 0.10621501293926948 -9.2931766747115507E-002 -0.23391306774989779 initial drift of cluster / NP1 for coalescence
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init> 0.41919122936758674 0.32468134276201116 0.25055179568349684 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.7933485869970781E-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) 2.28932 1.11773 -1.42224
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force_rgl> df(natom) 1.11928 1.22558 -0.32601
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preparo> THERMALIZATION PROCESS AT 279.56673717587137
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -75.531761308629754 0.64394470092437428 -76.175706009554133 3.5963514611535747E-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) -0.75618 -1.10446 0.29453
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force_rgl> df(natom) -1.29817 -1.36463 -1.79846
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -75.5319176 -76.3558158 0.8238982 -75.5321954 1.6130 208.8607
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10.0000 -75.5319661 -76.2959521 0.7639860 -75.5322118 1.6130 208.7418
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15.0000 -75.5324302 -76.2999074 0.7674772 -75.5322096 1.6130 208.4453
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20.0000 -75.5326849 -76.4111630 0.8784781 -75.5322279 1.6130 208.6208
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25.0000 -75.5326144 -76.3899464 0.8573320 -75.5322161 1.6130 207.6625
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30.0000 -75.5325810 -76.3796208 0.8470398 -75.5322845 1.6130 208.5753
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35.0000 -75.5325013 -76.3850736 0.8525723 -75.5322437 1.6130 208.2275
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40.0000 -75.5322898 -76.2582799 0.7259901 -75.5322205 1.6130 204.1320
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45.0000 -75.5327904 -76.4028159 0.8700255 -75.5322157 1.6130 206.2709
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50.0000 -75.5324488 -76.4132033 0.8807546 -75.5322244 1.6130 208.4044
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55.0000 -77.1945761 -77.1945762 0.0000000 -77.1723280 1.4468 2.1481
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60.0000 -77.1945765 -77.1945765 0.0000000 -77.1945764 1.4446 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -77.194576490948847 2.0527212157462876E-008
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