69 lines
4.6 KiB
Plaintext
69 lines
4.6 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> -2.0063130891128839E-002 -1.2212685546787819E-002 -1.8621404329330460E-002 initial drift of cluster / NP1 for coalescence
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init> 0.30435104968986321 0.30959831231719942 0.29764809298004619 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.7623725459577460E-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) -7.58266 -3.59796 2.78514
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force_rgl> df(natom) 4.73186 -6.07305 1.86375
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preparo> THERMALIZATION PROCESS AT 1220.3540340777101
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -101.65274422387557 7.0246100823713027 -108.67735430624687 6.5744674169486363E-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) 0.45886 1.13985 0.27903
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force_rgl> df(natom) -0.28420 -4.27493 -2.80541
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -101.6509057 -109.6043412 7.9534355 -101.6539466 3.0244 1311.1109
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10.0000 -101.6576699 -109.5357700 7.8781001 -101.6536023 3.0245 1279.7143
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15.0000 -101.6535884 -110.4247498 8.7711615 -101.6541698 3.0244 1279.6494
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20.0000 -101.6512470 -109.8593399 8.2080929 -101.6538594 3.0245 1256.1746
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25.0000 -101.6593915 -110.4831887 8.8237973 -101.6538163 3.0245 1259.7964
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30.0000 -101.6530705 -109.4273109 7.7742404 -101.6540272 3.0244 1305.7807
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35.0000 -101.6520116 -109.5180325 7.8660209 -101.6539745 3.0244 1298.6343
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40.0000 -101.6523924 -109.9751658 8.3227734 -101.6536771 3.0245 1247.2760
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45.0000 -101.6578834 -109.4071715 7.7492880 -101.6541048 3.0244 1258.3589
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50.0000 -101.6523994 -109.4452337 7.7928343 -101.6541754 3.0244 1296.8609
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55.0000 -119.6157784 -119.6181403 0.0023619 -118.9284518 1.7165 22.8907
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60.0000 -121.2506565 -121.2542641 0.0036076 -120.2563618 1.6160 4.8889
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65.0000 -121.2689581 -121.2689582 0.0000001 -121.2676114 1.5394 0.0350
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70.0000 -121.2689586 -121.2689586 0.0000000 -121.2689586 1.5393 0.0000
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70.000000000000000 QUENCHING END FOR TPAR<TMIN -121.26895862281778 1.9512966140289905E-009
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