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_60.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 = 60 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: 60 6000
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main_MD> Size of nv and nvoiz: 60 6000
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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 = 60
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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> 0.16473624523977862 5.2858063588444776E-002 -0.10797685415388258 initial drift of cluster / NP1 for coalescence
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init> 0.31178884336570467 0.32535117297504651 0.27041307421731087 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.7543580903368182E-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) 1.44226 0.22428 0.97911
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force_rgl> df(natom) 0.02040 1.37649 -0.44676
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preparo> THERMALIZATION PROCESS AT 267.98653931207792
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -150.89175812245097 1.7859329304272533 -152.67769105287823 3.6517041872829173E-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) 1.88735 2.06950 1.98936
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force_rgl> df(natom) -1.78316 -1.60150 -1.68933
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -150.8916896 -152.7851750 1.8934854 -150.8923812 1.7035 278.9011
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10.0000 -150.8920199 -152.9267102 2.0346903 -150.8924318 1.7035 281.5025
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15.0000 -150.8923283 -152.9710028 2.0786745 -150.8925297 1.7035 282.6217
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20.0000 -150.8925558 -153.0116396 2.1190837 -150.8924710 1.7035 281.5123
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25.0000 -150.8922656 -153.1600453 2.2677798 -150.8924842 1.7035 281.4886
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30.0000 -150.8924882 -153.1033797 2.2108915 -150.8924664 1.7035 281.5419
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35.0000 -150.8917048 -152.9134558 2.0217510 -150.8924429 1.7035 280.7330
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40.0000 -150.8919616 -152.9809346 2.0889730 -150.8923940 1.7035 282.1306
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45.0000 -150.8927325 -153.3343089 2.4415764 -150.8924563 1.7035 281.1081
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50.0000 -150.8928438 -153.1427848 2.2499410 -150.8924705 1.7035 280.8486
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55.0000 -155.3871147 -155.3871147 0.0000000 -155.3129171 1.4150 3.0848
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60.0000 -155.3871147 -155.3871147 0.0000000 -155.3871147 1.4102 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -155.38711470498004 9.7225832234728385E-021
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