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_43.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 = 43 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: 43 4300
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main_MD> Size of nv and nvoiz: 43 4300
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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 = 43
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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> 0.17770583970079351 1.6069242291752359E-002 -0.16714053374756596 initial drift of cluster / NP1 for coalescence
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init> 0.34514961700446972 0.31704581814529509 0.27085454667296049 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9055392125450796E-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) 0.09331 -0.54843 2.48920
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force_rgl> df(natom) -0.84149 -2.00310 0.64540
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preparo> THERMALIZATION PROCESS AT 315.51925720621011
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -105.54745555831305 2.1215345998495252 -107.66899015816257 3.7699560838531286E-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) 0.55219 0.17265 0.54996
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force_rgl> df(natom) -0.25163 -0.36914 -0.11734
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -105.5454351 -107.3572229 1.8117879 -105.5456988 1.7358 340.3933
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10.0000 -105.5461649 -107.4402858 1.8941210 -105.5457516 1.7358 340.9038
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15.0000 -105.5458044 -107.4441367 1.8983323 -105.5457680 1.7357 340.7288
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20.0000 -105.5456642 -107.5592517 2.0135875 -105.5457611 1.7357 339.2748
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25.0000 -105.5455290 -107.4400407 1.8945118 -105.5457250 1.7358 338.8343
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30.0000 -105.5463219 -107.6353332 2.0890112 -105.5458141 1.7357 340.9698
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35.0000 -105.5450850 -107.6342581 2.0891731 -105.5456773 1.7358 334.5131
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40.0000 -105.5461751 -107.5887474 2.0425723 -105.5457817 1.7357 341.1873
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45.0000 -105.5454557 -107.3367213 1.7912656 -105.5458021 1.7357 341.6552
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50.0000 -105.5445502 -107.0439657 1.4994156 -105.5457579 1.7357 338.2413
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55.0000 -109.3873201 -109.3873201 0.0000000 -109.3349379 1.4270 4.2771
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60.0000 -109.3873201 -109.3873201 0.0000000 -109.3873201 1.4228 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -109.38732012594305 7.9691806619898700E-021
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