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_88.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 = 88 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: 88 8800
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main_MD> Size of nv and nvoiz: 88 8800
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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 = 88
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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> 0.10099554254463718 -4.1120439664509754E-002 -0.12405606130834715 initial drift of cluster / NP1 for coalescence
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init> 0.33224209727611415 0.35402694328575640 0.33625495023532842 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.7836808691988246E-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) -0.98129 -0.78255 -0.07893
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force_rgl> df(natom) 0.98212 -0.83202 0.24045
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preparo> THERMALIZATION PROCESS AT 276.14685536013098
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -224.54069825505070 3.1237862621458370 -227.66448451719654 3.7311744892214285E-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) -0.49201 -0.22723 0.31570
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force_rgl> df(natom) 1.19947 2.46328 3.60244
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -224.5406682 -228.1271136 3.5864454 -224.5403096 1.7721 293.1024
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10.0000 -224.5406092 -227.7737238 3.2331146 -224.5403000 1.7721 294.6092
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15.0000 -224.5399570 -227.7667720 3.2268150 -224.5403855 1.7721 295.0045
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20.0000 -224.5404340 -227.9805148 3.4400807 -224.5404225 1.7721 294.7726
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25.0000 -224.5399563 -228.0819407 3.5419845 -224.5403474 1.7721 292.6607
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30.0000 -224.5406817 -228.0593282 3.5186465 -224.5404228 1.7721 294.6572
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35.0000 -224.5389948 -227.7307671 3.1917723 -224.5403211 1.7721 294.3820
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40.0000 -224.5407706 -228.0120713 3.4713007 -224.5404295 1.7721 295.1138
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45.0000 -224.5395340 -227.7031700 3.1636360 -224.5404057 1.7721 295.0570
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50.0000 -224.5389783 -227.6393195 3.1003411 -224.5404412 1.7721 295.1033
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55.0000 -231.3756648 -231.3756648 0.0000000 -231.2948622 1.4307 3.3153
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60.0000 -231.3756648 -231.3756648 0.0000000 -231.3756648 1.4266 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -231.37566482362240 2.4132465094440958E-017
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