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_38.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 = 38 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: 38 3800
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main_MD> Size of nv and nvoiz: 38 3800
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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 = 38
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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> -2.0962470699094269E-002 -0.13924263831097244 -0.14680725978242598 initial drift of cluster / NP1 for coalescence
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init> 0.37115593867578417 0.35311883327014454 0.32381322589140504 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9025121427822937E-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) -0.51932 1.04477 -1.87698
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force_rgl> df(natom) 3.38400 -2.07231 -0.80848
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preparo> THERMALIZATION PROCESS AT 314.57251313876094
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -93.357362524732579 1.4959186076941422 -94.853281132426716 3.6378441268183014E-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) 0.24986 -0.02961 0.23890
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force_rgl> df(natom) -1.54409 -0.66065 -1.10015
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -93.3569377 -94.7639419 1.4070042 -93.3573108 1.6582 302.7563
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10.0000 -93.3572173 -94.9048757 1.5476583 -93.3573673 1.6582 302.7451
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15.0000 -93.3578325 -94.9451913 1.5873588 -93.3573640 1.6582 302.5868
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20.0000 -93.3568144 -94.5926602 1.2358458 -93.3572724 1.6582 300.1582
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25.0000 -93.3574921 -94.9265969 1.5691048 -93.3573380 1.6582 302.1880
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30.0000 -93.3572990 -94.7053326 1.3480336 -93.3573344 1.6582 302.6270
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35.0000 -93.3574176 -94.8405322 1.4831146 -93.3573454 1.6582 301.1663
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40.0000 -93.3567172 -94.7124579 1.3557408 -93.3572904 1.6582 301.1584
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45.0000 -93.3572021 -94.8880902 1.5308881 -93.3572991 1.6582 300.3827
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50.0000 -93.3574894 -94.8540602 1.4965708 -93.3572786 1.6582 302.1333
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55.0000 -96.2443918 -96.2443918 0.0000000 -96.2092097 1.4059 3.1087
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60.0000 -96.2443918 -96.2443918 0.0000000 -96.2443918 1.4028 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -96.244391781087515 3.9797454946839534E-022
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