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_57.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 = 57 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: 57 5700
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main_MD> Size of nv and nvoiz: 57 5700
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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 = 57
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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> 3.7358176035681992E-002 -3.1238160593648513E-002 7.8109627098760920E-004 initial drift of cluster / NP1 for coalescence
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init> 0.30476048928180072 0.28705857379818089 0.29821674975712026 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9355495503022896E-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) 1.80727 0.06534 -0.90922
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force_rgl> df(natom) -0.82698 -0.47626 0.91502
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preparo> THERMALIZATION PROCESS AT 323.89328410490572
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -142.15844371347879 1.9357079188245738 -144.09415163230335 3.7696976297109158E-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) 0.44673 1.41566 -0.00615
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force_rgl> df(natom) -0.34489 -1.05406 -1.65995
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -142.1611604 -145.1113011 2.9501408 -142.1598181 1.7548 331.9217
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10.0000 -142.1605648 -144.6920498 2.5314850 -142.1597647 1.7548 334.9803
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15.0000 -142.1603166 -144.9653835 2.8050669 -142.1597048 1.7548 334.0770
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20.0000 -142.1597591 -144.5479684 2.3882093 -142.1597158 1.7548 335.4404
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25.0000 -142.1587627 -144.6231405 2.4643778 -142.1597505 1.7548 333.8857
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30.0000 -142.1593227 -144.4601553 2.3008326 -142.1598603 1.7548 343.5623
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35.0000 -142.1599606 -144.9592794 2.7993188 -142.1598742 1.7548 343.8929
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40.0000 -142.1606591 -144.8692688 2.7086097 -142.1599187 1.7548 344.4801
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45.0000 -142.1605140 -145.0211448 2.8606308 -142.1597887 1.7548 345.6695
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50.0000 -142.1602181 -144.9556310 2.7954130 -142.1597659 1.7548 344.6876
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55.0000 -147.2250516 -147.2250516 0.0000000 -147.1669235 1.4167 3.3100
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60.0000 -147.2250518 -147.2250518 0.0000000 -147.2250518 1.4128 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -147.22505181067979 1.1135784379941201E-012
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