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_42.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 = 42 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: 42 4200
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main_MD> Size of nv and nvoiz: 42 4200
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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 = 42
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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> -2.8124111836809396E-002 -0.12150385657212717 -0.12800255642610381 initial drift of cluster / NP1 for coalescence
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init> 0.38069941181462447 0.36172177391469590 0.32872694060965901 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9414959530993337E-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) -1.96152 2.97425 -2.53431
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force_rgl> df(natom) 0.03295 0.43304 2.52684
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preparo> THERMALIZATION PROCESS AT 328.70274613114418
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -102.52680619336300 1.6366727893240813 -104.16347898268708 3.8565799363954410E-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) 0.41205 0.91490 0.55017
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force_rgl> df(natom) -0.87981 -1.25255 -2.06273
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -102.5273652 -104.0508911 1.5235258 -102.5288381 1.7687 349.3035
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10.0000 -102.5286656 -104.2195749 1.6909093 -102.5290017 1.7687 352.8858
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15.0000 -102.5274878 -103.9714303 1.4439425 -102.5289270 1.7687 353.9167
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20.0000 -102.5301293 -104.7115165 2.1813872 -102.5290028 1.7687 351.0581
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25.0000 -102.5294219 -104.6786191 2.1491973 -102.5288689 1.7687 351.7477
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30.0000 -102.5302072 -104.4964011 1.9661939 -102.5289494 1.7687 353.8515
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35.0000 -102.5285134 -104.1675808 1.6390674 -102.5288715 1.7687 351.7601
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40.0000 -102.5277818 -104.1884437 1.6606619 -102.5289302 1.7687 348.4730
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45.0000 -102.5290115 -104.1261853 1.5971738 -102.5288828 1.7687 352.5554
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50.0000 -102.5290575 -104.4063519 1.8772944 -102.5289273 1.7687 350.1014
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55.0000 -106.3905554 -106.3905629 0.0000075 -106.3159065 1.4553 3.8730
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60.0000 -106.3906184 -106.3906184 0.0000000 -106.3906128 1.4491 0.0002
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65.0000 -106.3906184 -106.3906184 0.0000000 -106.3906184 1.4491 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -106.39061838881868 2.9234443147429870E-013
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