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> 2.1445361697965359E-002 -0.10135304004196795 -0.11586184068300134 initial drift of cluster / NP1 for coalescence
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init> 0.35720087495514824 0.33693121699104434 0.33717597493663276 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8688908061180978E-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) 0.10605 -0.30805 -1.03419
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force_rgl> df(natom) -2.77599 1.62018 -0.37664
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preparo> THERMALIZATION PROCESS AT 303.75669485536162
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -153.24429114563893 2.6513352201187721 -155.89562636575769 3.6896532334072389E-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) -1.35787 -0.21146 -2.01057
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force_rgl> df(natom) -0.01085 -0.86674 -0.66710
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -153.2431220 -155.7863906 2.5432686 -153.2435822 1.7234 315.1502
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10.0000 -153.2434798 -155.8729748 2.6294950 -153.2436149 1.7234 317.4904
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15.0000 -153.2436133 -155.9538416 2.7102282 -153.2435288 1.7234 316.9123
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20.0000 -153.2436953 -155.9111040 2.6674087 -153.2436177 1.7234 316.3090
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25.0000 -153.2444409 -155.7782905 2.5338496 -153.2435929 1.7234 317.4358
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30.0000 -153.2443909 -155.8677881 2.6233972 -153.2436173 1.7234 316.6214
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35.0000 -153.2424371 -155.4549489 2.2125118 -153.2435824 1.7234 316.5872
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40.0000 -153.2437774 -155.7249155 2.4811381 -153.2435222 1.7234 313.5450
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45.0000 -153.2431671 -155.6486314 2.4054643 -153.2437405 1.7234 318.0469
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50.0000 -153.2447643 -156.0799669 2.8352026 -153.2436642 1.7234 317.1191
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55.0000 -158.1713934 -158.1713934 0.0000000 -158.1251528 1.4084 2.9235
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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 -158.17139338787260 3.3763374361178225E-024
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