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_87.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 = 87 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: 87 8700
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main_MD> Size of nv and nvoiz: 87 8700
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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 = 87
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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> 0.14329986180542958 6.6331385643580112E-002 -6.5634975218959724E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32707532730992678 0.34103002605461574 0.29980446787305981 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8315092136919719E-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) -0.63466 0.32256 -0.80495
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force_rgl> df(natom) -1.03701 1.09244 -0.74247
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preparo> THERMALIZATION PROCESS AT 292.38396679511487
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -221.28149771421272 3.2081448964854427 -224.48964261069816 3.8017232378629028E-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) 0.96184 1.40301 -0.35065
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force_rgl> df(natom) 2.14397 2.07886 1.86757
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -221.2827095 -224.9490900 3.6663805 -221.2822019 1.8013 323.9710
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10.0000 -221.2823159 -224.8233410 3.5410250 -221.2820897 1.8013 321.7104
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15.0000 -221.2820475 -224.7706317 3.4885843 -221.2821604 1.8013 322.6550
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20.0000 -221.2831364 -225.1606261 3.8774897 -221.2821085 1.8013 322.1940
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25.0000 -221.2813813 -224.7772735 3.4958922 -221.2821183 1.8013 322.0579
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30.0000 -221.2814860 -224.8004106 3.5189246 -221.2820150 1.8013 321.2335
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35.0000 -221.2846978 -225.4945685 4.2098707 -221.2821159 1.8013 322.6600
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40.0000 -221.2825833 -225.0698051 3.7872218 -221.2821342 1.8013 323.3058
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45.0000 -221.2826766 -225.1075631 3.8248865 -221.2821354 1.8013 321.8455
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50.0000 -221.2811758 -224.9371594 3.6559836 -221.2821037 1.8013 322.0215
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55.0000 -228.6217859 -228.6217860 0.0000000 -228.5328925 1.4320 3.3699
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60.0000 -228.6217861 -228.6217861 0.0000000 -228.6217861 1.4275 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -228.62178611239679 2.7009612616252143E-012
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