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_20.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 = 20 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: 20 2000
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main_MD> Size of nv and nvoiz: 20 2000
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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 = 20
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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> 5.5614903685518871E-002 -1.0539335313090703E-002 -0.19041052722140392 initial drift of cluster / NP1 for coalescence
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init> 0.45993457835015478 0.43605800911462600 0.29233739245246915 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.7444743041362650E-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) 0.20846 -0.94801 -0.06545
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force_rgl> df(natom) 0.34805 -1.74320 -0.02690
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preparo> THERMALIZATION PROCESS AT 262.25823615249720
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -46.354047156318835 0.74329546008441749 -47.097342616403253 3.9612160150169105E-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) -1.42077 -1.59603 -0.61361
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force_rgl> df(natom) -0.63956 -0.75240 0.86186
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -46.3539400 -47.4758078 1.1218679 -46.3540656 1.7163 363.8844
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10.0000 -46.3543315 -47.4843753 1.1300437 -46.3541291 1.7163 383.7187
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15.0000 -46.3543613 -47.1770279 0.8226665 -46.3541392 1.7163 381.7648
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20.0000 -46.3543443 -47.4270101 1.0726657 -46.3542002 1.7163 379.4492
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25.0000 -46.3540647 -47.2008404 0.8467757 -46.3540672 1.7163 380.8021
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30.0000 -46.3533193 -47.1702190 0.8168997 -46.3542001 1.7163 379.6538
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35.0000 -46.3541468 -47.2929877 0.9388409 -46.3542201 1.7163 383.1029
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40.0000 -46.3544904 -47.4177177 1.0632273 -46.3542027 1.7163 382.2778
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45.0000 -46.3532248 -47.1910626 0.8378377 -46.3541652 1.7163 382.1226
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50.0000 -46.3537867 -47.3538896 1.0001029 -46.3541896 1.7163 385.7477
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55.0000 -48.3615841 -48.3615870 0.0000029 -48.3243156 1.4489 4.4404
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60.0000 -48.3616049 -48.3616049 0.0000000 -48.3616031 1.4439 0.0001
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65.0000 -48.3616049 -48.3616049 0.0000000 -48.3616049 1.4439 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -48.361604872231929 2.3256358152301688E-013
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