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_73.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 = 73 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: 73 7300
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main_MD> Size of nv and nvoiz: 73 7300
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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 = 73
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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> 6.8419552638190759E-002 -4.9462466529965804E-002 -0.13746316488881785 initial drift of cluster / NP1 for coalescence
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init> 0.34506088882500396 0.36940686716242649 0.31563545177897256 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8534067712265747E-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) -0.75737 -0.95996 0.16717
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force_rgl> df(natom) -0.65777 1.54578 -0.06399
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preparo> THERMALIZATION PROCESS AT 299.19309538180238
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -184.04789434855880 3.3907090638081443 -187.43860341236694 3.7923838171335396E-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) 1.08747 3.57058 1.59951
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force_rgl> df(natom) -0.38034 -1.39126 -0.72328
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -184.0485932 -186.9824432 2.9338500 -184.0485167 1.7920 326.5062
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10.0000 -184.0489439 -187.6778436 3.6288997 -184.0486183 1.7920 326.3448
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15.0000 -184.0464909 -186.7797084 2.7332174 -184.0485022 1.7920 326.7912
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20.0000 -184.0484205 -186.8629123 2.8144918 -184.0485704 1.7920 327.5445
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25.0000 -184.0473723 -186.9677160 2.9203437 -184.0485962 1.7920 326.7154
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30.0000 -184.0490204 -187.1152385 3.0662181 -184.0485856 1.7920 326.5796
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35.0000 -184.0495297 -187.2714504 3.2219207 -184.0485438 1.7920 327.3955
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40.0000 -184.0474049 -187.0179025 2.9704976 -184.0486231 1.7920 326.4620
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45.0000 -184.0484291 -187.0243293 2.9759002 -184.0485215 1.7920 324.0372
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50.0000 -184.0470438 -186.9320414 2.8849975 -184.0485056 1.7920 327.1878
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55.0000 -190.4354050 -190.4354050 0.0000000 -190.3629454 1.4305 3.7039
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60.0000 -190.4354050 -190.4354050 0.0000000 -190.4354050 1.4264 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -190.43540502839417 2.0009653110272080E-021
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