68 lines
4.5 KiB
Plaintext
68 lines
4.5 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_50.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 = 50 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: 50 5000
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main_MD> Size of nv and nvoiz: 50 5000
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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 = 50
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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> 0.15801796145859867 4.7113960639726712E-002 -0.12029462286180519 initial drift of cluster / NP1 for coalescence
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init> 0.32483787292883060 0.30607727537429563 0.28574984812094750 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.7836808691988246E-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) -1.30396 -0.69546 0.96258
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force_rgl> df(natom) 0.03166 0.80326 -1.63742
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preparo> THERMALIZATION PROCESS AT 275.90351416260143
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -124.17626718823307 1.8886988401342926 -126.06496602836737 3.7163944192247962E-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) 1.22131 -0.09812 1.29365
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force_rgl> df(natom) -0.56894 0.15647 -1.58586
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -124.1750555 -125.9468967 1.7718412 -124.1760626 1.7185 295.1595
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10.0000 -124.1774360 -126.3592193 2.1817833 -124.1759859 1.7185 293.4486
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15.0000 -124.1751976 -125.7338031 1.5586055 -124.1761377 1.7185 297.6971
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20.0000 -124.1764391 -126.3486397 2.1722006 -124.1762210 1.7185 298.3077
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25.0000 -124.1763261 -126.1624538 1.9861278 -124.1761435 1.7185 294.8303
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30.0000 -124.1771802 -126.2725183 2.0953381 -124.1761502 1.7185 297.5319
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35.0000 -124.1767789 -126.3234161 2.1466372 -124.1761796 1.7185 298.0106
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40.0000 -124.1757858 -126.0090779 1.8332921 -124.1760708 1.7185 296.1363
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45.0000 -124.1749546 -126.0407948 1.8658402 -124.1761648 1.7185 298.1130
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50.0000 -124.1767128 -125.8764071 1.6996943 -124.1760431 1.7185 295.3765
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55.0000 -127.9793754 -127.9793773 0.0000019 -127.9005619 1.4441 3.7661
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60.0000 -127.9794044 -127.9794044 0.0000000 -127.9793999 1.4383 0.0001
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65.0000 -127.9794044 -127.9794044 0.0000000 -127.9794044 1.4383 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -127.97940441834631 7.4617936770100378E-010
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