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_98.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 = 98 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: 98 9800
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main_MD> Size of nv and nvoiz: 98 9800
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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 = 98
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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> 0.13015318990076491 7.1599284724126244E-002 -4.5231572568937541E-002 initial drift of cluster / NP1 for coalescence
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init> 0.31872783237096503 0.33087792184521209 0.30252601449808664 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8994802489947684E-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) -1.85126 -0.44735 -0.52003
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force_rgl> df(natom) -0.55324 1.17217 0.42471
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preparo> THERMALIZATION PROCESS AT 313.80530449830553
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -250.86936759557602 3.4580457711044406 -254.32741336668047 3.7771734604685834E-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) 1.04850 1.64438 0.29236
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force_rgl> df(natom) 0.39960 0.41672 1.43385
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -250.8702025 -254.7375823 3.8673798 -250.8696611 1.7986 293.0070
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10.0000 -250.8699895 -254.6232318 3.7532422 -250.8697533 1.7986 295.1826
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15.0000 -250.8707390 -254.7682129 3.8974739 -250.8697883 1.7986 294.4528
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20.0000 -250.8700874 -254.2891293 3.4190419 -250.8698020 1.7985 293.1991
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25.0000 -250.8701428 -254.5700411 3.6998983 -250.8697398 1.7986 290.9928
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30.0000 -250.8699175 -254.9290170 4.0590995 -250.8698602 1.7985 291.6468
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35.0000 -250.8694101 -254.3966665 3.5272563 -250.8697719 1.7986 293.4592
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40.0000 -250.8691628 -254.4784860 3.6093232 -250.8698979 1.7985 294.5044
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45.0000 -250.8683163 -254.4001252 3.5318089 -250.8698231 1.7985 294.7136
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50.0000 -250.8703237 -254.7911237 3.9208000 -250.8696840 1.7986 293.6458
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55.0000 -258.3693647 -258.3693841 0.0000194 -258.2816202 1.4499 2.9626
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60.0000 -258.3696138 -258.3696143 0.0000005 -258.3695515 1.4457 0.0003
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65.0000 -258.3696248 -258.3696248 0.0000000 -258.3696215 1.4457 0.0000
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70.0000 -258.3696256 -258.3696256 0.0000000 -258.3696253 1.4457 0.0000
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70.000000000000000 QUENCHING END FOR TPAR<TMIN -258.36962561159970 1.8301345245837884E-007
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