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_43.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 = 43 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: 43 4300
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main_MD> Size of nv and nvoiz: 43 4300
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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 = 43
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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> -1.6944096576637806E-002 -0.12094665090267233 -0.11381774181526710 initial drift of cluster / NP1 for coalescence
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init> 0.37709563225240317 0.35332267972024911 0.32953290459018125 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9826214604611123E-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) 0.04974 0.39216 -1.06342
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force_rgl> df(natom) 0.09687 -0.90945 2.08337
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preparo> THERMALIZATION PROCESS AT 343.19151036935074
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -105.45850179341268 1.8263894911709182 -107.28489128458359 3.7927781387376842E-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) 0.57226 -1.00043 0.06775
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force_rgl> df(natom) -3.74178 -6.13304 -4.83819
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -105.4595949 -107.6048792 2.1452843 -105.4596936 1.7428 344.6023
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10.0000 -105.4611757 -107.6552368 2.1940612 -105.4597035 1.7428 342.1881
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15.0000 -105.4587908 -107.1135919 1.6548011 -105.4596853 1.7428 341.7039
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20.0000 -105.4595168 -107.3758958 1.9163790 -105.4596999 1.7428 340.0821
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25.0000 -105.4600111 -107.4825043 2.0224931 -105.4597210 1.7428 342.3877
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30.0000 -105.4590899 -107.2788558 1.8197660 -105.4598019 1.7428 346.3920
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35.0000 -105.4593246 -107.2937626 1.8344380 -105.4597520 1.7428 344.7171
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40.0000 -105.4605928 -107.4799288 2.0193360 -105.4597372 1.7428 345.8009
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45.0000 -105.4595185 -107.4446804 1.9851619 -105.4596775 1.7428 341.4036
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50.0000 -105.4599061 -107.3476746 1.8877685 -105.4596932 1.7428 346.0752
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55.0000 -109.3873201 -109.3873201 0.0000000 -109.3368038 1.4269 4.0178
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60.0000 -109.3873201 -109.3873201 0.0000000 -109.3873201 1.4228 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -109.38732012594309 8.3301061782083046E-021
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