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> 1.5129337695239447E-002 1.0666113577801848E-002 7.1841465714346381E-002 initial drift of cluster / NP1 for coalescence
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init> 0.27491394234225436 0.32390251093618294 0.31375254027932975 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8873039680639251E-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) 0.24815 -1.02324 1.40765
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force_rgl> df(natom) -0.08675 -1.49963 -1.97126
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preparo> THERMALIZATION PROCESS AT 308.03622852756979
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -191.09568609675833 2.4384101746387379 -193.53409627139706 3.5994112199633650E-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) -0.82782 -0.70880 -0.88058
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force_rgl> df(natom) -0.17899 -0.18585 -0.45942
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -191.0951136 -193.9543861 2.8592726 -191.0948956 1.6956 282.1795
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10.0000 -191.0939513 -193.6954807 2.6015294 -191.0949345 1.6956 282.8848
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15.0000 -191.0949630 -193.9870915 2.8921284 -191.0949386 1.6956 282.8525
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20.0000 -191.0951995 -194.0768209 2.9816214 -191.0949525 1.6956 283.5193
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25.0000 -191.0941809 -193.8274478 2.7332670 -191.0949161 1.6956 283.2345
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30.0000 -191.0942737 -193.6911129 2.5968392 -191.0948552 1.6956 282.2403
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35.0000 -191.0958132 -194.0070111 2.9111979 -191.0949689 1.6956 283.8310
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40.0000 -191.0938152 -193.4465584 2.3527432 -191.0949058 1.6956 282.9706
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45.0000 -191.0956835 -194.0339062 2.9382227 -191.0949053 1.6956 283.1980
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50.0000 -191.0949739 -193.7777072 2.6827333 -191.0949431 1.6956 282.8132
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55.0000 -196.7122611 -196.7122611 0.0000000 -196.6511783 1.3832 3.0602
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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 -196.71226106314984 3.9511685177813279E-025
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