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_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> -2.2302294241155114E-002 -0.18738473016866664 -0.19648248672460275 initial drift of cluster / NP1 for coalescence
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init> 0.37709255474574638 0.37991510086754937 0.25930581738572828 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8842476033571040E-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) 0.00114 0.36256 0.60513
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force_rgl> df(natom) 1.07266 -2.43464 0.10531
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preparo> THERMALIZATION PROCESS AT 310.13749577896664
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -56.507567404781376 1.0721218406538375 -57.579689245435212 3.9123288848883479E-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) 1.51042 3.34612 5.68509
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force_rgl> df(natom) 1.54001 1.50544 0.66684
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -56.5077274 -57.6327265 1.1249991 -56.5079681 1.7177 342.5228
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10.0000 -56.5067666 -57.3927409 0.8859743 -56.5078909 1.7177 344.0556
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15.0000 -56.5076956 -57.6133705 1.1056749 -56.5079130 1.7177 339.8875
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20.0000 -56.5083514 -57.7095643 1.2012129 -56.5079363 1.7177 343.1103
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25.0000 -56.5080127 -57.7555762 1.2475634 -56.5079310 1.7177 342.2518
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30.0000 -56.5077592 -57.6310562 1.1232971 -56.5079118 1.7177 353.1596
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35.0000 -56.5078553 -57.4369066 0.9290513 -56.5079574 1.7177 356.4643
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40.0000 -56.5079483 -57.7301516 1.2222033 -56.5079610 1.7177 356.5108
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45.0000 -56.5077366 -57.6248666 1.1171300 -56.5079370 1.7177 350.5917
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50.0000 -56.5079524 -57.6666531 1.1587008 -56.5078982 1.7177 359.3132
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55.0000 -58.7635500 -58.7635501 0.0000002 -58.7331075 1.4503 3.8571
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60.0000 -58.7635510 -58.7635510 0.0000000 -58.7635510 1.4466 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -58.763551028420828 2.3472997370092677E-011
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