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_49.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 = 49 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: 49 4900
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main_MD> Size of nv and nvoiz: 49 4900
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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 = 49
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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> 0.15574589806665196 4.3318347555956434E-002 -0.12000835538238092 initial drift of cluster / NP1 for coalescence
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init> 0.33120910367146572 0.31160341644784983 0.29157738022094754 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9709588800960725E-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) 2.97135 0.08726 1.04635
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force_rgl> df(natom) 2.13307 -2.65733 0.54887
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preparo> THERMALIZATION PROCESS AT 337.49755402753271
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -121.08331523941480 2.4133914563469636 -123.49670669576176 3.7767031981243785E-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) 0.06967 -0.55346 -0.29343
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force_rgl> df(natom) 0.93032 1.02378 3.23619
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -121.0820920 -123.2796069 2.1975149 -121.0828512 1.7525 359.4053
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10.0000 -121.0828020 -123.4849020 2.4020999 -121.0828495 1.7525 356.6694
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15.0000 -121.0827259 -123.3367141 2.2539883 -121.0829714 1.7525 358.1694
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20.0000 -121.0825709 -123.4557025 2.3731317 -121.0827789 1.7525 357.8805
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25.0000 -121.0830414 -123.3099761 2.2269347 -121.0828127 1.7525 359.8130
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30.0000 -121.0842072 -123.4523783 2.3681712 -121.0828596 1.7525 360.2717
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35.0000 -121.0828410 -123.0596842 1.9768432 -121.0828275 1.7525 359.0645
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40.0000 -121.0831438 -123.4499991 2.3668554 -121.0828524 1.7525 356.9734
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45.0000 -121.0832542 -123.1814823 2.0982281 -121.0829050 1.7525 359.3740
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50.0000 -121.0830856 -123.3114332 2.2283477 -121.0827776 1.7525 357.0663
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55.0000 -125.7177448 -125.7177448 0.0000000 -125.6495270 1.4115 4.2800
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60.0000 -125.7177448 -125.7177448 0.0000000 -125.7177448 1.4064 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -125.71774476109363 3.5146657653821690E-024
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