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_69.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 = 69 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: 69 6900
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main_MD> Size of nv and nvoiz: 69 6900
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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 = 69
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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> 3.0851493896878773E-002 -1.4901992064681820E-003 5.0158230927116923E-002 initial drift of cluster / NP1 for coalescence
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init> 0.28637371694785579 0.31607428550894223 0.30804995617724418 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8903553911851299E-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) -1.34117 -2.99285 6.92535
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force_rgl> df(natom) -1.09726 1.06181 0.93178
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preparo> THERMALIZATION PROCESS AT 308.71923712933693
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -174.45786716711999 2.3984515087583147 -176.85631867587830 3.6768840350872152E-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) -4.34195 -3.74898 -1.47670
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force_rgl> df(natom) 0.62817 -0.92678 -0.17542
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -174.4584600 -177.1576226 2.6991626 -174.4582195 1.7293 301.6385
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10.0000 -174.4589752 -177.3143051 2.8553299 -174.4582057 1.7293 304.0639
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15.0000 -174.4583716 -177.0108765 2.5525049 -174.4583999 1.7293 305.2718
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20.0000 -174.4580660 -177.1260667 2.6680007 -174.4582554 1.7293 303.8412
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25.0000 -174.4570378 -177.0840393 2.6270015 -174.4582689 1.7293 303.7098
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30.0000 -174.4580673 -176.9818636 2.5237963 -174.4583351 1.7293 304.7053
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35.0000 -174.4588094 -177.2963656 2.8375562 -174.4582714 1.7293 301.2385
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40.0000 -174.4594854 -177.7970564 3.3375710 -174.4580979 1.7293 297.6905
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45.0000 -174.4588619 -177.2166842 2.7578223 -174.4582892 1.7293 303.9847
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50.0000 -174.4581142 -176.8508837 2.3927694 -174.4582992 1.7293 303.3460
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55.0000 -179.9000349 -179.9000349 0.0000000 -179.8180442 1.4107 3.4340
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60.0000 -179.9000349 -179.9000349 0.0000000 -179.9000349 1.4058 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -179.90003494325796 4.9947607428119840E-020
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