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_48.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 = 48 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: 48 4800
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main_MD> Size of nv and nvoiz: 48 4800
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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 = 48
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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> 0.14099748519023811 3.5459843875057594E-002 -0.12006618635971004 initial drift of cluster / NP1 for coalescence
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init> 0.32745102489500266 0.31506910636548102 0.29765174509887560 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8252045161057679E-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) -0.34935 1.29196 -1.06051
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force_rgl> df(natom) -0.23501 0.74197 -0.37725
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preparo> THERMALIZATION PROCESS AT 288.77931424884616
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -118.80925634527422 1.7888524574043696 -120.59810880267860 3.7408672305877424E-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) 0.61615 0.58127 -0.42625
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force_rgl> df(natom) 2.86539 3.92747 2.05530
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -118.8096569 -120.7780194 1.9683625 -118.8096232 1.7255 305.6184
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10.0000 -118.8090190 -120.6097180 1.8006990 -118.8096485 1.7255 303.9563
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15.0000 -118.8092335 -120.4984570 1.6892235 -118.8096907 1.7255 306.3520
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20.0000 -118.8091616 -120.6662447 1.8570831 -118.8096758 1.7255 307.9720
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25.0000 -118.8091595 -120.5099420 1.7007826 -118.8096024 1.7255 305.4614
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30.0000 -118.8106551 -120.8502253 2.0395702 -118.8097585 1.7255 308.8416
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35.0000 -118.8083019 -120.4941531 1.6858513 -118.8096822 1.7255 308.5354
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40.0000 -118.8097466 -120.6771231 1.8673765 -118.8097407 1.7255 307.7152
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45.0000 -118.8095263 -120.6820346 1.8725082 -118.8096448 1.7255 305.3297
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50.0000 -118.8097591 -120.7067358 1.8969767 -118.8096981 1.7255 306.6995
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55.0000 -122.6924002 -122.6925290 0.0001288 -122.6174094 1.4372 3.3702
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60.0000 -122.6934110 -122.6934110 0.0000000 -122.6933405 1.4315 0.0027
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65.0000 -122.6934110 -122.6934110 0.0000000 -122.6934110 1.4315 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -122.69341100784779 4.4669030693488960E-012
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