69 lines
4.6 KiB
Plaintext
69 lines
4.6 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_37.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 = 37 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: 37 3700
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main_MD> Size of nv and nvoiz: 37 3700
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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 = 37
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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> -4.6009321390768784E-002 -4.3932572014947796E-002 -1.6480509760052203E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32665388633231351 0.31536967303989261 0.29184492046788002 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6440879728678577E-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) -5.22222 1.95192 -2.37358
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force_rgl> df(natom) 0.76663 -0.35676 -2.81500
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preparo> THERMALIZATION PROCESS AT 1156.1875347693287
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -80.503678842128650 4.8028101298456702 -85.306488971974318 5.6851267581709095E-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) -4.19603 -3.73526 -3.60680
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force_rgl> df(natom) 2.26549 2.46572 4.69513
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -80.5042664 -85.4876627 4.9833964 -80.5041934 2.5798 1047.1017
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10.0000 -80.5016519 -85.5044245 5.0027726 -80.5040210 2.5799 1033.4294
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15.0000 -80.5042839 -86.1342301 5.6299462 -80.5037244 2.5799 1012.9776
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20.0000 -80.5079205 -85.6468975 5.1389770 -80.5039527 2.5799 1014.6687
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25.0000 -80.5073085 -84.9677618 4.4604534 -80.5039644 2.5799 1004.6480
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30.0000 -80.5118509 -85.9626129 5.4507620 -80.5038472 2.5799 1008.3488
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35.0000 -80.5024622 -85.6660785 5.1636163 -80.5039392 2.5799 1056.2151
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40.0000 -80.5026612 -85.2085626 4.7059014 -80.5040574 2.5799 1045.3621
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45.0000 -80.5028884 -85.7190317 5.2161433 -80.5037982 2.5799 1006.3282
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50.0000 -80.5081555 -86.9019002 6.3937447 -80.5037415 2.5799 1008.9682
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55.0000 -92.1432780 -92.1535327 0.0102547 -91.5364433 1.5863 14.9212
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60.0000 -92.5085171 -92.5092870 0.0007699 -92.4186838 1.5068 1.4163
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65.0000 -92.5906746 -92.5906746 0.0000000 -92.5775511 1.4925 0.3704
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70.0000 -92.5906747 -92.5906747 0.0000000 -92.5906747 1.4913 0.0000
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70.000000000000000 QUENCHING END FOR TPAR<TMIN -92.590674730772378 2.2853856689515166E-007
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