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_74.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 = 74 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: 74 7400
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main_MD> Size of nv and nvoiz: 74 7400
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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 = 74
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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> 8.0840491691764355E-002 -5.1556443802768422E-002 -0.13592126991762976 initial drift of cluster / NP1 for coalescence
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init> 0.35166032390988144 0.36473496855083032 0.31154366096347236 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9767987710577065E-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) 0.10529 -0.20326 -0.64125
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force_rgl> df(natom) -0.61593 -0.95560 0.48741
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preparo> THERMALIZATION PROCESS AT 339.24245557066246
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -186.63828458497323 3.4468667702092506 -190.08515135518249 3.8061871705029381E-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) 0.88197 0.75175 -0.45338
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force_rgl> df(natom) 6.25367 5.68470 6.21376
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -186.6380045 -190.1509517 3.5129472 -186.6371061 1.7964 352.7202
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10.0000 -186.6371653 -189.7313144 3.0941491 -186.6371719 1.7964 353.0637
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15.0000 -186.6360338 -189.6809204 3.0448866 -186.6370664 1.7964 352.3748
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20.0000 -186.6373335 -189.8654309 3.2280974 -186.6369759 1.7964 350.4271
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25.0000 -186.6361505 -189.6917343 3.0555837 -186.6371369 1.7964 352.0187
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30.0000 -186.6362542 -189.4927238 2.8564696 -186.6370111 1.7964 352.1291
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35.0000 -186.6385633 -190.4643155 3.8257522 -186.6371008 1.7964 352.4048
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40.0000 -186.6378332 -189.9486458 3.3108126 -186.6370524 1.7964 352.5022
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45.0000 -186.6364103 -190.0868826 3.4504723 -186.6370308 1.7964 351.6464
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50.0000 -186.6360769 -189.9683382 3.3322613 -186.6370137 1.7964 350.3535
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55.0000 -193.5852381 -193.5852381 0.0000000 -193.5063471 1.4066 3.8319
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60.0000 -193.5852381 -193.5852381 0.0000000 -193.5852381 1.4022 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -193.58523805890303 2.5158220137085762E-018
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