69 lines
4.6 KiB
Plaintext
69 lines
4.6 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_21.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 = 21 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: 21 2100
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main_MD> Size of nv and nvoiz: 21 2100
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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 = 21
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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> 8.9398596802687566E-002 -1.3758618614332701E-002 -0.21067348499936381 initial drift of cluster / NP1 for coalescence
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init> 0.46085969017475281 0.41550061771340263 0.28662831339867456 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 2.0512049010738276E-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) -1.48251 -1.32479 1.25534
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force_rgl> df(natom) -0.97176 -1.08950 1.79992
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preparo> THERMALIZATION PROCESS AT 366.77412698136203
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -48.579142537709672 1.1827935211341918 -49.761936058843865 4.0469531603129765E-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) 0.53895 0.70343 2.12823
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force_rgl> df(natom) 0.84581 -0.55633 -1.05993
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -48.5788098 -49.7308987 1.1520889 -48.5787153 1.7567 412.9489
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10.0000 -48.5789014 -49.8540814 1.2751800 -48.5786624 1.7567 397.7142
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15.0000 -48.5786641 -49.5875801 1.0089160 -48.5787121 1.7567 421.0960
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20.0000 -48.5786762 -49.7772388 1.1985626 -48.5788072 1.7567 409.3233
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25.0000 -48.5789634 -49.6586514 1.0796880 -48.5787259 1.7567 419.3369
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30.0000 -48.5777932 -49.5285863 0.9507932 -48.5786629 1.7567 406.4656
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35.0000 -48.5794188 -49.7490044 1.1695856 -48.5787480 1.7567 411.8222
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40.0000 -48.5779613 -49.7272187 1.1492573 -48.5787209 1.7567 413.9073
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45.0000 -48.5779898 -49.6619491 1.0839593 -48.5787341 1.7567 420.2523
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50.0000 -48.5782635 -49.4800282 0.9017647 -48.5786876 1.7567 415.7918
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55.0000 -50.8834437 -50.8834456 0.0000019 -50.8487198 1.4585 5.3452
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60.0000 -50.8835048 -50.8835049 0.0000002 -50.8834856 1.4539 0.0005
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65.0000 -50.8835080 -50.8835080 0.0000000 -50.8835071 1.4539 0.0000
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70.0000 -50.8835082 -50.8835082 0.0000000 -50.8835081 1.4539 0.0000
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70.000000000000000 QUENCHING END FOR TPAR<TMIN -50.883508158374966 2.2175166283192633E-007
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