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_41.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 = 41 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: 41 4100
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main_MD> Size of nv and nvoiz: 41 4100
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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 = 41
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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> -9.0540981642925681E-004 -3.2519877804478022E-002 1.7736953172839780E-002 initial drift of cluster / NP1 for coalescence
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init> 0.31904085628943946 0.30291090659932823 0.29639075501771539 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) 0.68569 0.56034 -0.61558
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force_rgl> df(natom) 2.30924 0.33008 0.43178
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preparo> THERMALIZATION PROCESS AT 319.87467308159273
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -100.30647458827001 2.0118535627449301 -102.31832815101494 3.7815798399436077E-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) -0.22659 0.94782 0.45168
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force_rgl> df(natom) -1.13871 -2.96367 -3.07698
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -100.3062125 -102.0099904 1.7037779 -100.3063212 1.7362 333.3936
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10.0000 -100.3060082 -101.7724093 1.4664011 -100.3063124 1.7362 333.5597
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15.0000 -100.3070927 -102.3495059 2.0424132 -100.3063004 1.7362 332.7743
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20.0000 -100.3052205 -102.0617406 1.7565201 -100.3063515 1.7362 333.2147
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25.0000 -100.3060466 -102.1999768 1.8939301 -100.3062884 1.7362 332.2513
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30.0000 -100.3075478 -102.5181557 2.2106079 -100.3063676 1.7362 334.5480
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35.0000 -100.3062440 -102.1822547 1.8760107 -100.3063013 1.7362 329.5378
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40.0000 -100.3055283 -102.0222988 1.7167706 -100.3062593 1.7362 329.3423
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45.0000 -100.3058228 -102.0233576 1.7175348 -100.3063241 1.7362 331.1905
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50.0000 -100.3058787 -101.9526557 1.6467769 -100.3062268 1.7362 318.7400
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55.0000 -103.7512931 -103.7512931 0.0000000 -103.7079380 1.4501 3.4049
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60.0000 -103.7512933 -103.7512933 0.0000000 -103.7512933 1.4465 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -103.75129329015981 3.1872562322205171E-011
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