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_24.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 = 24 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: 24 2400
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main_MD> Size of nv and nvoiz: 24 2400
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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 = 24
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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> -6.9635625476709137E-002 6.9169373837757080E-003 4.3409045256953029E-002 initial drift of cluster / NP1 for coalescence
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init> 0.33027195985566882 0.36155597048053512 0.26150806934305820 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.7393232834142410E-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) -3.03393 1.90043 0.63861
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force_rgl> df(natom) 4.69890 -6.28744 4.63646
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preparo> THERMALIZATION PROCESS AT 1213.4181938535571
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -50.345006708526718 2.8607564841224700 -53.205763192649187 5.5819515373344659E-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) -0.33528 0.33217 -0.38380
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force_rgl> df(natom) -0.14706 2.72318 1.19126
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -50.3435855 -53.7657002 3.4221148 -50.3429627 2.4587 1058.4540
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10.0000 -50.3433173 -54.1353764 3.7920592 -50.3427318 2.4587 1067.3750
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15.0000 -50.3449933 -54.7315823 4.3865890 -50.3430448 2.4587 1136.1956
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20.0000 -50.3418392 -52.5792057 2.2373665 -50.3426167 2.4587 1024.1344
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25.0000 -50.3417255 -53.1229059 2.7811805 -50.3431674 2.4587 1075.4934
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30.0000 -50.3411567 -52.7792294 2.4380727 -50.3428907 2.4587 1089.5049
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35.0000 -50.3444892 -54.6747792 4.3302900 -50.3430789 2.4587 1098.7710
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40.0000 -50.3402911 -53.2583133 2.9180222 -50.3426804 2.4587 1046.3881
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45.0000 -50.3486122 -54.6251993 4.2765871 -50.3428525 2.4587 1087.5402
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50.0000 -50.3418768 -53.7323067 3.3904300 -50.3430494 2.4587 1114.7698
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55.0000 -58.4477932 -58.4533980 0.0056048 -58.1098492 1.5252 20.9371
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60.0000 -58.5563037 -58.5563037 0.0000000 -58.5419584 1.4733 0.6286
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65.0000 -58.5563037 -58.5563037 0.0000000 -58.5563037 1.4715 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -58.556303740689671 1.9839391270922083E-022
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