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_80.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 = 80 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: 80 8000
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main_MD> Size of nv and nvoiz: 80 8000
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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 = 80
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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> 2.3874008151911142E-002 5.0653466366398451E-003 6.6513766743157982E-002 initial drift of cluster / NP1 for coalescence
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init> 0.26933123972995349 0.31299690344312320 0.31609641369084229 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8842476033571040E-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) 0.52588 -1.84102 -1.27692
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force_rgl> df(natom) 1.01367 0.74195 2.61691
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preparo> THERMALIZATION PROCESS AT 307.55027968707287
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -202.10776773824401 2.8141011499005812 -204.92186888814459 3.8589582846902020E-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) -1.93971 -0.96797 -0.14623
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force_rgl> df(natom) -0.06892 0.46140 0.51239
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -202.1100530 -205.5455629 3.4355099 -202.1101475 1.8253 337.4477
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10.0000 -202.1111312 -205.4692956 3.3581644 -202.1102243 1.8253 336.2325
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15.0000 -202.1104019 -205.5876812 3.4772792 -202.1102425 1.8253 338.6151
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20.0000 -202.1111483 -205.5859259 3.4747775 -202.1102734 1.8253 338.6333
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25.0000 -202.1099534 -205.6669661 3.5570127 -202.1101389 1.8253 335.7758
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30.0000 -202.1097994 -205.7087702 3.5989708 -202.1102586 1.8253 338.3411
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35.0000 -202.1101231 -205.3282439 3.2181208 -202.1102229 1.8253 335.2408
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40.0000 -202.1100989 -205.5905012 3.4804023 -202.1101358 1.8253 337.9482
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45.0000 -202.1093979 -205.6835708 3.5741729 -202.1102913 1.8253 338.5573
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50.0000 -202.1099295 -205.5893910 3.4794615 -202.1102526 1.8253 339.3219
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55.0000 -209.2664623 -209.2667362 0.0002739 -209.1565692 1.4458 3.9243
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60.0000 -209.2722772 -209.2722797 0.0000026 -209.2710136 1.4396 0.0070
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65.0000 -209.2723251 -209.2723251 0.0000000 -209.2723161 1.4396 0.0001
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70.0000 -209.2723253 -209.2723253 0.0000000 -209.2723253 1.4396 0.0000
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70.000000000000000 QUENCHING END FOR TPAR<TMIN -209.27232532042561 9.1625903348885914E-009
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