68 lines
4.5 KiB
Plaintext
68 lines
4.5 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_23.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 = 23 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: 23 2300
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main_MD> Size of nv and nvoiz: 23 2300
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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 = 23
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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> -7.3154658797099176E-002 -1.8956630242970392E-002 1.9435948117058982E-002 initial drift of cluster / NP1 for coalescence
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init> 0.34433440399193577 0.36120919924237727 0.25908496012596094 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 2.0086146941353834E-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) -1.80384 -1.95634 0.91813
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force_rgl> df(natom) 0.84187 -0.71286 -0.74244
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preparo> THERMALIZATION PROCESS AT 351.79812786825153
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -53.375900617994084 1.5089946645192751 -54.884895282513362 4.0669431514371433E-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) 1.57160 1.12220 1.26432
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force_rgl> df(natom) -1.16146 -0.73971 0.63220
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -53.3739937 -54.3331427 0.9591490 -53.3752632 1.7897 464.5745
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10.0000 -53.3757123 -54.7402939 1.3645816 -53.3752251 1.7898 440.7905
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15.0000 -53.3764186 -55.0506711 1.6742525 -53.3753194 1.7897 454.8049
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20.0000 -53.3759198 -54.9237136 1.5477938 -53.3751753 1.7898 437.9871
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25.0000 -53.3748044 -54.7229994 1.3481950 -53.3753948 1.7897 472.4912
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30.0000 -53.3755645 -55.0116848 1.6361203 -53.3752342 1.7898 448.4959
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35.0000 -53.3759003 -54.7953782 1.4194779 -53.3753349 1.7897 466.7970
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40.0000 -53.3755379 -54.7696268 1.3940889 -53.3752792 1.7897 459.2981
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45.0000 -53.3748934 -54.6398359 1.2649425 -53.3753021 1.7897 455.4017
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50.0000 -53.3756922 -54.8258847 1.4501926 -53.3753192 1.7897 449.2796
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55.0000 -56.1744834 -56.2211258 0.0466425 -56.0816452 1.4551 6.2451
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60.0000 -56.2590554 -56.2590554 0.0000000 -56.2573082 1.4334 0.1819
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65.0000 -56.2590554 -56.2590554 0.0000000 -56.2590554 1.4332 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -56.259055423005179 3.5295415406232913E-014
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