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_61.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 = 61 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: 61 6100
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main_MD> Size of nv and nvoiz: 61 6100
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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 = 61
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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> 3.3158719255183773E-002 -1.6498015112050596E-002 1.6734272517569884E-002 initial drift of cluster / NP1 for coalescence
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init> 0.28586517651777954 0.28618998081561053 0.29141933009145093 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8781199526471401E-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) -1.10483 -1.74448 -0.39754
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force_rgl> df(natom) -2.07388 -1.35879 -0.02936
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preparo> THERMALIZATION PROCESS AT 305.03892439736404
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -153.33203430779659 2.8295488845138905 -156.16158319231047 3.6731360123247686E-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) 1.17543 -0.47950 1.12870
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force_rgl> df(natom) 0.91285 0.06700 -0.42546
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -153.3309100 -155.7825764 2.4516663 -153.3308117 1.7178 300.5463
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10.0000 -153.3315894 -155.7046193 2.3730299 -153.3307565 1.7178 299.8052
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15.0000 -153.3299688 -155.7566557 2.4266869 -153.3307836 1.7178 299.3063
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20.0000 -153.3304641 -155.4931861 2.1627220 -153.3307835 1.7178 298.8323
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25.0000 -153.3306267 -155.8240718 2.4934451 -153.3307831 1.7178 300.6144
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30.0000 -153.3309062 -155.7354247 2.4045185 -153.3306991 1.7178 298.8007
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35.0000 -153.3315570 -156.1845219 2.8529649 -153.3307470 1.7178 301.1518
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40.0000 -153.3303055 -155.6458751 2.3155696 -153.3307198 1.7178 299.9830
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45.0000 -153.3312730 -155.7976097 2.4663366 -153.3307681 1.7178 300.7877
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50.0000 -153.3303266 -155.5936763 2.2633497 -153.3307376 1.7178 300.3854
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55.0000 -158.1713934 -158.1713934 0.0000000 -158.1154541 1.4090 3.4975
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60.0000 -158.1713934 -158.1713934 0.0000000 -158.1713934 1.4054 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -158.17139338787263 1.2432110361328885E-025
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