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_65.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 = 65 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: 65 6500
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main_MD> Size of nv and nvoiz: 65 6500
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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 = 65
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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> 3.7793071133508903E-002 -8.6466908036287510E-002 -0.10622373119253843 initial drift of cluster / NP1 for coalescence
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init> 0.35104667532423039 0.34713946657978051 0.32889269775458269 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9444623352006430E-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) -0.17853 -0.97933 -1.61035
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force_rgl> df(natom) -0.93363 -2.15278 -0.51327
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preparo> THERMALIZATION PROCESS AT 328.20402524638109
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -162.97996423046015 2.3795469230820721 -165.35951115354223 3.7969006522713106E-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) 3.76149 2.17607 4.27085
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force_rgl> df(natom) -2.17948 -3.20595 -4.32171
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -162.9784653 -165.1731479 2.1946826 -162.9795511 1.7797 317.8186
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10.0000 -162.9792521 -165.7356422 2.7563901 -162.9796764 1.7797 322.7508
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15.0000 -162.9796801 -165.6376498 2.6579697 -162.9796378 1.7797 319.8486
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20.0000 -162.9791309 -165.6032492 2.6241183 -162.9797267 1.7797 323.6084
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25.0000 -162.9790733 -165.5238468 2.5447735 -162.9796269 1.7797 321.6227
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30.0000 -162.9781224 -165.3764771 2.3983546 -162.9794773 1.7797 319.6610
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35.0000 -162.9800664 -165.3609554 2.3808890 -162.9796463 1.7797 321.2343
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40.0000 -162.9811483 -166.1126221 3.1314738 -162.9797528 1.7797 322.0336
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45.0000 -162.9789353 -165.2024485 2.2235132 -162.9796781 1.7797 323.3600
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50.0000 -162.9796491 -165.6042277 2.6245787 -162.9796234 1.7797 322.0899
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55.0000 -168.5892490 -168.5892490 0.0000000 -168.5086131 1.4376 3.7362
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60.0000 -168.5892491 -168.5892491 0.0000000 -168.5892491 1.4327 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -168.58924905346356 1.6604049972757301E-013
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