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_75.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 = 75 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: 75 7500
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main_MD> Size of nv and nvoiz: 75 7500
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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 = 75
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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> 0.15976669671647234 2.6242794646962865E-002 -7.1412221696259146E-002 initial drift of cluster / NP1 for coalescence
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init> 0.31214292053807841 0.34312340410359865 0.27530732097905025 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8346534378327240E-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) 0.15189 -0.64934 0.73435
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force_rgl> df(natom) -0.18878 -0.96405 0.87830
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preparo> THERMALIZATION PROCESS AT 292.46252812942822
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -191.62877788604899 1.8782588798950202 -193.50703676594401 3.5419681275108240E-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) -1.61693 -0.66966 -1.57713
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force_rgl> df(natom) 1.57388 -0.17467 1.24790
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -191.6315682 -194.2698094 2.6382413 -191.6307974 1.6655 258.0434
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10.0000 -191.6306168 -193.9358673 2.3052504 -191.6308316 1.6655 258.3903
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15.0000 -191.6303672 -194.0960189 2.4656517 -191.6308736 1.6654 258.1342
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20.0000 -191.6305352 -193.9198885 2.2893532 -191.6307886 1.6655 257.8796
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25.0000 -191.6301209 -193.9699526 2.3398317 -191.6308350 1.6655 257.8198
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30.0000 -191.6304227 -194.0748015 2.4443788 -191.6308605 1.6654 257.7993
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35.0000 -191.6305297 -194.0808903 2.4503606 -191.6308385 1.6655 258.2487
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40.0000 -191.6311256 -194.1740581 2.5429325 -191.6308763 1.6654 258.5585
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45.0000 -191.6301861 -194.0328513 2.4026652 -191.6307679 1.6655 257.6234
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50.0000 -191.6312903 -194.1218475 2.4905572 -191.6307094 1.6655 257.1990
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55.0000 -196.7122611 -196.7122611 0.0000000 -196.6542500 1.3830 2.8475
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60.0000 -196.7122611 -196.7122611 0.0000000 -196.7122611 1.3797 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -196.71226106314981 4.2285581370764910E-025
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