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_18.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 = 18 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: 18 1800
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main_MD> Size of nv and nvoiz: 18 1800
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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 = 18
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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> -6.8845524145188283E-002 1.5802041308417988E-002 2.2150258155001268E-002 initial drift of cluster / NP1 for coalescence
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init> 0.40300007812716898 0.35106254603535580 0.27492525996928968 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8188779649517984E-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) -0.61684 0.29422 1.72069
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force_rgl> df(natom) -0.31021 -2.85239 -0.12940
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preparo> THERMALIZATION PROCESS AT 286.80036088608387
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -41.903914989124623 0.61879721002610344 -42.522712199150725 3.8378481692622000E-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) -1.08163 -0.59153 -0.62724
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force_rgl> df(natom) 0.13711 -0.82245 -0.60192
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -41.9038277 -42.4567831 0.5529554 -41.9040148 1.6301 274.3557
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10.0000 -41.9040050 -42.5747055 0.6707005 -41.9040819 1.6301 276.2464
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15.0000 -41.9045538 -42.6884090 0.7838553 -41.9040095 1.6301 261.5710
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20.0000 -41.9040803 -42.4515656 0.5474852 -41.9040635 1.6301 264.0922
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25.0000 -41.9043070 -42.7345135 0.8302065 -41.9040488 1.6301 269.5047
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30.0000 -41.9044283 -42.5453968 0.6409685 -41.9040580 1.6301 265.8782
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35.0000 -41.9036646 -42.5518149 0.6481503 -41.9040647 1.6301 267.2936
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40.0000 -41.9036803 -42.4871556 0.5834753 -41.9040847 1.6301 275.2870
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45.0000 -41.9037624 -42.4312141 0.5274517 -41.9040595 1.6301 272.9461
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50.0000 -41.9043939 -42.5533180 0.6489241 -41.9040633 1.6301 274.9469
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55.0000 -43.1686593 -43.1686593 0.0000000 -43.1549543 1.4480 2.5297
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60.0000 -43.1686593 -43.1686593 0.0000000 -43.1686593 1.4460 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -43.168659306274172 1.7452710231912680E-019
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