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_25.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 = 25 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: 25 2500
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main_MD> Size of nv and nvoiz: 25 2500
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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 = 25
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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> -8.1005980901258282E-002 -3.7117963880930914E-003 5.1608895767911632E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32016392104097585 0.34980501121955193 0.25266144773098553 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8964435080456206E-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) 0.83153 -1.90461 -1.04759
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force_rgl> df(natom) -0.63343 -1.27791 0.54205
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preparo> THERMALIZATION PROCESS AT 312.77644198922826
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -59.609096349338067 0.74355690175462974 -60.352653251092697 3.7518243393263386E-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) -1.70460 -1.03021 -1.07295
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force_rgl> df(natom) 0.13010 1.34396 -0.36625
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -59.6090306 -60.5442120 0.9351814 -59.6090093 1.6539 275.7305
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10.0000 -59.6095948 -60.7961168 1.1865221 -59.6089876 1.6539 273.1490
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15.0000 -59.6086923 -60.3266986 0.7180064 -59.6090133 1.6539 280.0294
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20.0000 -59.6090249 -60.5186034 0.9095785 -59.6090419 1.6539 282.2488
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25.0000 -59.6088476 -60.4269412 0.8180936 -59.6090312 1.6539 274.4246
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30.0000 -59.6093359 -60.5378557 0.9285198 -59.6090221 1.6539 280.3848
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35.0000 -59.6095116 -60.5813638 0.9718522 -59.6090300 1.6539 281.5013
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40.0000 -59.6094425 -60.6263037 1.0168611 -59.6089764 1.6539 280.1200
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45.0000 -59.6094680 -60.5560393 0.9465713 -59.6090350 1.6539 281.1837
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50.0000 -59.6090825 -60.4085727 0.7994902 -59.6090295 1.6539 282.0732
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55.0000 -61.4315696 -61.4315696 0.0000001 -61.4018769 1.4442 3.4436
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60.0000 -61.4315704 -61.4315704 0.0000000 -61.4315703 1.4408 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -61.431570387262965 9.7510047656815000E-010
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