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_28.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 = 28 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: 28 2800
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main_MD> Size of nv and nvoiz: 28 2800
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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 = 28
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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> -2.4264767390845470E-002 -0.16065799969060635 -0.11181623973981251 initial drift of cluster / NP1 for coalescence
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init> 0.33755600760539550 0.39166061496196952 0.34886609355988402 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.7901318156413983E-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) -3.89093 -0.13571 1.52494
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force_rgl> df(natom) 1.02862 0.45517 0.06402
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preparo> THERMALIZATION PROCESS AT 279.06744800356540
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -67.363130718608829 0.59787804768756747 -67.961008766296402 3.7203635001695548E-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) 0.74669 0.33010 -0.09314
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force_rgl> df(natom) -2.26441 -1.82128 -1.27888
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -67.3654927 -68.5295756 1.1640829 -67.3652232 1.6522 274.0828
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10.0000 -67.3648381 -68.3542477 0.9894096 -67.3652222 1.6522 275.4774
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15.0000 -67.3656787 -68.3795961 1.0139174 -67.3652167 1.6522 276.2346
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20.0000 -67.3652837 -68.2579881 0.8927043 -67.3652005 1.6522 276.0850
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25.0000 -67.3650603 -68.4079568 1.0428965 -67.3652233 1.6522 274.8300
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30.0000 -67.3651365 -68.3581420 0.9930055 -67.3652217 1.6522 276.1720
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35.0000 -67.3654868 -68.3360936 0.9706068 -67.3652140 1.6522 272.1991
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40.0000 -67.3649661 -68.2978312 0.9328650 -67.3652174 1.6522 273.4935
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45.0000 -67.3648259 -68.2493382 0.8845123 -67.3652866 1.6522 274.7412
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50.0000 -67.3652882 -68.3578862 0.9925980 -67.3651442 1.6522 270.7476
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55.0000 -69.3682167 -69.3682167 0.0000000 -69.3431234 1.4377 2.8184
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60.0000 -69.3682170 -69.3682170 0.0000000 -69.3682169 1.4350 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -69.368216963351756 3.7092313829203020E-009
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