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_14.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 = 14 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: 14 1400
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main_MD> Size of nv and nvoiz: 14 1400
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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 = 14
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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> -0.13542637693959239 -8.3852187055966407E-002 6.6875164717620200E-002 initial drift of cluster / NP1 for coalescence
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init> 0.40083761815389962 0.30234685446812642 0.22989958507270600 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.7510696936493991E-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) 0.74505 -0.44276 0.08253
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force_rgl> df(natom) 1.20590 -0.53291 0.14562
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preparo> THERMALIZATION PROCESS AT 263.81176641119788
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -31.779780502215480 0.73675702959240463 -32.516537531807884 3.9352781814180464E-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) -0.31514 0.05328 -0.60846
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force_rgl> df(natom) 1.84165 2.75572 1.91250
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -31.7794820 -32.3923845 0.6129024 -31.7792283 1.6390 336.5433
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10.0000 -31.7793164 -32.4687860 0.6894696 -31.7791464 1.6390 348.3482
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15.0000 -31.7791874 -32.4791696 0.6999821 -31.7791467 1.6390 339.4507
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20.0000 -31.7791772 -32.4732654 0.6940882 -31.7791526 1.6390 331.9381
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25.0000 -31.7795235 -32.5138629 0.7343394 -31.7791706 1.6390 331.4122
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30.0000 -31.7795378 -32.4442032 0.6646655 -31.7790975 1.6391 325.6248
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35.0000 -31.7799176 -32.5070143 0.7270968 -31.7791715 1.6390 323.5739
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40.0000 -31.7791562 -32.3035035 0.5243473 -31.7791937 1.6390 329.0438
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45.0000 -31.7791699 -32.4336436 0.6544737 -31.7791439 1.6390 342.8427
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50.0000 -31.7794572 -32.5061129 0.7266557 -31.7791078 1.6391 347.6925
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55.0000 -32.9653430 -32.9653430 0.0000000 -32.9533427 1.4369 3.1318
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60.0000 -32.9653430 -32.9653430 0.0000000 -32.9653430 1.4348 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -32.965342989405997 6.4664179897456579E-024
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