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_68.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 = 68 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: 68 6800
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main_MD> Size of nv and nvoiz: 68 6800
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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 = 68
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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> 3.5776538252956916E-002 -1.1614993555545287E-002 3.8003365594373908E-002 initial drift of cluster / NP1 for coalescence
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init> 0.28891142686652121 0.31364914598426052 0.30238599075487427 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8719722439997878E-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) 0.06255 -2.96181 0.11661
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force_rgl> df(natom) -0.20270 -1.26711 2.41678
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preparo> THERMALIZATION PROCESS AT 303.47237368770379
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -171.15028310714467 3.3725808929618135 -174.52286400010649 3.7551133091400668E-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) -1.05494 -0.52826 -0.83772
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force_rgl> df(natom) -1.71638 -0.15242 -0.87692
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -171.1498582 -174.2117560 3.0618977 -171.1494831 1.7677 342.8727
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10.0000 -171.1496916 -174.1099842 2.9602925 -171.1495032 1.7677 344.8087
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15.0000 -171.1500710 -174.3842420 3.2341710 -171.1495590 1.7677 345.2853
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20.0000 -171.1485778 -173.6906690 2.5420912 -171.1494206 1.7678 335.3534
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25.0000 -171.1493021 -174.2279378 3.0786357 -171.1495306 1.7677 342.9226
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30.0000 -171.1493182 -174.1321036 2.9827854 -171.1494810 1.7677 343.8659
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35.0000 -171.1502090 -174.5023282 3.3521192 -171.1495434 1.7677 345.0803
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40.0000 -171.1485617 -174.0768305 2.9282688 -171.1495207 1.7677 343.0177
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45.0000 -171.1500098 -174.7132347 3.5632249 -171.1494645 1.7677 345.4157
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50.0000 -171.1493557 -174.0728972 2.9235415 -171.1494846 1.7677 343.9614
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55.0000 -177.1559781 -177.1559781 0.0000000 -177.0851354 1.4115 3.7669
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60.0000 -177.1559781 -177.1559781 0.0000000 -177.1559781 1.4072 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -177.15597805268445 5.3025279790148992E-017
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