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_21.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 = 21 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: 21 2100
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main_MD> Size of nv and nvoiz: 21 2100
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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 = 21
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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> -7.3287576670271359E-002 -4.3135673967826041E-002 2.3371530872706797E-002 initial drift of cluster / NP1 for coalescence
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init> 0.35931047414213685 0.37804966423326480 0.27920645050355952 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.4955502198678557E-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) -2.44125 3.61382 -5.20933
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force_rgl> df(natom) 1.50119 -2.52714 -5.37430
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preparo> THERMALIZATION PROCESS AT 1067.0970993983581
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -43.460253648362901 2.4710637054996836 -45.931317353862582 5.5668385229978423E-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) 2.18836 0.74826 -1.63469
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force_rgl> df(natom) 0.46344 0.99453 0.34502
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -43.4590508 -46.8961370 3.4370862 -43.4615308 2.4290 1110.8508
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10.0000 -43.4617100 -47.0091060 3.5473960 -43.4615877 2.4290 1113.9807
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15.0000 -43.4607537 -46.1338631 2.6731095 -43.4616405 2.4290 1091.9602
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20.0000 -43.4617213 -46.3689752 2.9072539 -43.4616621 2.4289 1131.2682
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25.0000 -43.4623445 -46.7103927 3.2480482 -43.4617588 2.4289 1146.4993
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30.0000 -43.4647391 -47.6179502 4.1532111 -43.4617376 2.4289 1137.6457
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35.0000 -43.4605439 -46.5836157 3.1230718 -43.4616632 2.4289 1151.4281
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40.0000 -43.4633037 -46.7990815 3.3357778 -43.4617646 2.4289 1147.7732
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45.0000 -43.4613742 -46.6316044 3.1702302 -43.4617546 2.4289 1210.2934
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50.0000 -43.4585353 -46.4048342 2.9462990 -43.4617420 2.4289 1158.9626
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55.0000 -50.9757131 -50.9757173 0.0000042 -50.6002535 1.4911 24.5322
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60.0000 -50.9757249 -50.9757249 0.0000000 -50.9757243 1.4418 0.0001
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65.0000 -50.9757249 -50.9757249 0.0000000 -50.9757249 1.4418 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -50.975724922395784 7.0422394008108799E-017
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