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_61.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 = 61 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: 61 6100
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main_MD> Size of nv and nvoiz: 61 6100
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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 = 61
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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> 0.17667079584509968 3.7618792981877702E-002 -0.10761479907462769 initial drift of cluster / NP1 for coalescence
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init> 0.31522356074057101 0.33395166930578102 0.26598793803345844 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9295848225589101E-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) 0.31573 -2.67250 -0.00371
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force_rgl> df(natom) 0.09501 -1.29688 0.64977
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preparo> THERMALIZATION PROCESS AT 323.39177637061880
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -153.02576179905165 2.4427427660277838 -155.46850456507943 3.7213648987118069E-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) 1.51225 0.88538 0.71055
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force_rgl> df(natom) 2.17304 1.69268 1.70503
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -153.0261422 -155.7549919 2.7288497 -153.0268259 1.7374 325.6723
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10.0000 -153.0280655 -155.9290038 2.9009383 -153.0267157 1.7374 323.6722
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15.0000 -153.0273607 -155.6147150 2.5873544 -153.0268539 1.7374 325.7673
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20.0000 -153.0281898 -155.9790059 2.9508162 -153.0268434 1.7374 325.0652
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25.0000 -153.0268765 -155.5344502 2.5075736 -153.0267948 1.7374 324.6102
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30.0000 -153.0277762 -155.9042602 2.8764840 -153.0268451 1.7374 326.7279
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35.0000 -153.0249064 -155.2214233 2.1965168 -153.0268449 1.7374 325.5358
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40.0000 -153.0262203 -155.4063849 2.3801647 -153.0267435 1.7374 326.1519
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45.0000 -153.0260855 -155.5525262 2.5264407 -153.0267698 1.7374 324.5869
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50.0000 -153.0271415 -155.8187610 2.7916196 -153.0267829 1.7374 325.8160
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55.0000 -158.1713934 -158.1713934 0.0000000 -158.1146413 1.4091 3.2776
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60.0000 -158.1713934 -158.1713934 0.0000000 -158.1713934 1.4054 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -158.17139338787260 1.5199405656170954E-024
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