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_40.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 = 40 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: 40 4000
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main_MD> Size of nv and nvoiz: 40 4000
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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 = 40
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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> -1.8792455606487124E-003 -3.9258415212701438E-002 2.2797610169234873E-003 initial drift of cluster / NP1 for coalescence
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init> 0.32697799509834991 0.30862195592182845 0.29400460753001650 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8471768148725833E-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) -0.25085 1.28958 0.42001
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force_rgl> df(natom) 2.13042 1.96303 2.48672
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preparo> THERMALIZATION PROCESS AT 296.27581694673091
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -98.742627489378222 1.3957949931137157 -100.13842248249193 3.6015766206785573E-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) 0.62574 1.20539 0.40873
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force_rgl> df(natom) -0.97593 -0.39796 -0.80017
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -98.7417504 -99.8144204 1.0726700 -98.7419916 1.6465 225.0596
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10.0000 -98.7423606 -99.8706254 1.1282647 -98.7420629 1.6465 227.6993
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15.0000 -98.7420195 -99.9933518 1.2513324 -98.7420724 1.6465 219.8104
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20.0000 -98.7423098 -99.8939221 1.1516123 -98.7420345 1.6465 220.7190
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25.0000 -98.7417637 -99.7565804 1.0148166 -98.7420856 1.6465 221.6869
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30.0000 -98.7422587 -99.9672042 1.2249455 -98.7421066 1.6465 224.5960
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35.0000 -98.7418118 -99.8867689 1.1449572 -98.7420764 1.6465 226.8884
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40.0000 -98.7419110 -100.0270453 1.2851343 -98.7421134 1.6465 227.2977
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45.0000 -98.7425982 -100.0614736 1.3188754 -98.7420556 1.6465 225.9024
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50.0000 -98.7420797 -99.9560673 1.2139875 -98.7420511 1.6465 224.2270
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55.0000 -101.0775519 -101.0775519 0.0000000 -101.0366981 1.4503 2.5287
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60.0000 -101.0775519 -101.0775519 0.0000000 -101.0775519 1.4468 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -101.07755187698586 1.4339071903854475E-016
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