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_80.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 = 80 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: 80 8000
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main_MD> Size of nv and nvoiz: 80 8000
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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 = 80
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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> 0.13373188963251578 5.2020766198360491E-002 -8.4532792177610366E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32609369364382956 0.35785357771320786 0.28913040499077086 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8934018966124261E-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) -1.62459 -2.32875 1.35515
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force_rgl> df(natom) 0.76398 -0.51892 0.55998
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preparo> THERMALIZATION PROCESS AT 311.09220888576255
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -203.29847533374155 2.6697484596998970 -205.96822379344144 3.7267255016390331E-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) 0.90226 1.21564 1.10090
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force_rgl> df(natom) -0.60657 0.35886 -1.22479
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -203.3001037 -206.4406835 3.1405798 -203.3000620 1.7612 280.0113
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10.0000 -203.3001548 -206.3215383 3.0213836 -203.3000276 1.7612 282.2755
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15.0000 -203.3005428 -206.1843634 2.8838206 -203.3000052 1.7613 282.0124
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20.0000 -203.3015543 -206.6706365 3.3690821 -203.3000289 1.7612 283.5138
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25.0000 -203.3010781 -206.4210642 3.1199862 -203.2999234 1.7613 280.4428
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30.0000 -203.3006429 -206.2990039 2.9983610 -203.3001142 1.7612 282.8053
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35.0000 -203.3007675 -206.3836446 3.0828771 -203.3001021 1.7612 280.1069
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40.0000 -203.3004977 -206.3583406 3.0578429 -203.3001380 1.7612 282.5747
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45.0000 -203.2986983 -205.8220546 2.5233563 -203.3000397 1.7612 282.9299
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50.0000 -203.2991757 -206.1927844 2.8936088 -203.3001455 1.7612 283.3153
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55.0000 -209.3099447 -209.3099456 0.0000009 -209.2364170 1.4415 2.9732
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60.0000 -209.3099538 -209.3099538 0.0000000 -209.3099528 1.4375 0.0000
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65.0000 -209.3099538 -209.3099538 0.0000000 -209.3099538 1.4375 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -209.30995379464582 2.2140886163473640E-012
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