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_41.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 = 41 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: 41 4100
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main_MD> Size of nv and nvoiz: 41 4100
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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 = 41
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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> 0.16125577352774356 -1.6245097360675888E-002 -0.18305240618247401 initial drift of cluster / NP1 for coalescence
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init> 0.34863539818797629 0.30940211714816612 0.26432892750390513 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8627126377858338E-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) 1.58657 0.15017 -1.76811
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force_rgl> df(natom) 1.53656 -1.79184 0.24266
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preparo> THERMALIZATION PROCESS AT 300.73721872774655
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -97.691666511288076 1.6176197748978642 -99.309286286185937 4.2689422946979894E-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) -0.56328 -0.91195 -0.14053
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force_rgl> df(natom) -1.24976 -0.84368 -0.46097
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -97.6926965 -99.6978431 2.0051466 -97.6922434 1.9560 378.2903
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10.0000 -97.6931267 -99.7788230 2.0856963 -97.6923601 1.9560 377.7996
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15.0000 -97.6919723 -99.7028432 2.0108709 -97.6923689 1.9560 380.7417
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20.0000 -97.6935119 -99.9882265 2.2947146 -97.6923494 1.9560 383.4500
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25.0000 -97.6919984 -99.4430058 1.7510074 -97.6924175 1.9560 382.7115
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30.0000 -97.6927211 -99.8907039 2.1979828 -97.6923322 1.9560 380.0474
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35.0000 -97.6912356 -99.5869168 1.8956812 -97.6923457 1.9560 378.3595
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40.0000 -97.6929060 -99.7845480 2.0916420 -97.6923263 1.9560 378.6534
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45.0000 -97.6927914 -99.8444809 2.1516894 -97.6924044 1.9560 381.5492
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50.0000 -97.6928303 -99.8182068 2.1253764 -97.6924123 1.9560 380.5219
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55.0000 -101.5333580 -101.5333580 0.0000000 -101.4927132 1.6364 3.4778
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60.0000 -101.5333580 -101.5333580 0.0000000 -101.5333580 1.6330 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -101.53335800683645 5.0204356675893122E-014
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