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_14.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 = 14 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: 14 1400
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main_MD> Size of nv and nvoiz: 14 1400
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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 = 14
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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> -0.13542637693959239 -8.3852187055966407E-002 6.6875164717620200E-002 initial drift of cluster / NP1 for coalescence
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init> 0.40083761815389962 0.30234685446812642 0.22989958507270600 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.4988463547066351E-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) 0.11679 1.60377 1.77523
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force_rgl> df(natom) -0.95791 5.63500 2.23817
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preparo> THERMALIZATION PROCESS AT 1053.2635185289184
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -27.787007656914088 2.9414885918313312 -30.728496248745419 5.5227128790446211E-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) -3.32373 -1.29684 -1.30157
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force_rgl> df(natom) 1.32851 5.20217 1.83771
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -27.7869351 -30.2964021 2.5094670 -27.7862682 2.3264 1260.0500
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10.0000 -27.7874967 -30.4654753 2.6779786 -27.7863004 2.3264 1294.8557
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15.0000 -27.7864753 -29.7662813 1.9798060 -27.7862783 2.3264 1239.9016
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20.0000 -27.7871498 -30.4976114 2.7104617 -27.7862138 2.3264 1247.5286
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25.0000 -27.7871498 -30.2855389 2.4983891 -27.7862581 2.3264 1245.5809
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30.0000 -27.7852481 -29.5570121 1.7717640 -27.7862242 2.3264 1286.7027
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35.0000 -27.7866555 -30.0385788 2.2519234 -27.7863116 2.3264 1254.7555
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40.0000 -27.7879896 -30.4406007 2.6526111 -27.7862532 2.3264 1296.3861
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45.0000 -27.7893267 -30.4117723 2.6224456 -27.7862004 2.3264 1255.4561
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50.0000 -27.7849998 -29.6999259 1.9149261 -27.7862664 2.3264 1281.3370
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55.0000 -32.8667634 -32.8667635 0.0000001 -32.6421104 1.4905 25.9003
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60.0000 -32.8667637 -32.8667637 0.0000000 -32.8667637 1.4518 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -32.866763670642399 5.0555914032722791E-012
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