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_84.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 = 84 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: 84 8400
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main_MD> Size of nv and nvoiz: 84 8400
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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 = 84
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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> 9.9258055071960338E-002 -6.1867375235937265E-002 -0.12822719250421141 initial drift of cluster / NP1 for coalescence
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init> 0.33617890143321399 0.35288969283530242 0.33040275577093431 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) 0.59575 -1.42295 -0.18155
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force_rgl> df(natom) -1.10560 0.31736 3.01354
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preparo> THERMALIZATION PROCESS AT 327.94081562480579
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -213.34120605680468 3.0371848123911440 -216.37839086919581 3.7896327571735434E-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) 0.67640 -0.31016 0.88183
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force_rgl> df(natom) 4.31618 2.46170 2.83944
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -213.3433753 -216.8566378 3.5132625 -213.3423897 1.7965 303.4482
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10.0000 -213.3422032 -216.5231079 3.1809048 -213.3424338 1.7965 301.3861
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15.0000 -213.3435384 -217.1500647 3.8065263 -213.3425767 1.7965 303.5798
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20.0000 -213.3417605 -216.4756460 3.1338855 -213.3424782 1.7965 304.3201
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25.0000 -213.3428265 -216.6754923 3.3326659 -213.3424806 1.7965 301.7563
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30.0000 -213.3421067 -216.6969957 3.3548890 -213.3426214 1.7965 303.2167
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35.0000 -213.3422309 -216.4281641 3.0859333 -213.3424918 1.7965 303.0515
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40.0000 -213.3416104 -216.4983185 3.1567081 -213.3424916 1.7965 303.7066
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45.0000 -213.3431596 -216.5278452 3.1846857 -213.3425286 1.7965 302.7418
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50.0000 -213.3422173 -216.6598437 3.3176264 -213.3425170 1.7965 301.2073
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55.0000 -220.1387345 -220.1387377 0.0000032 -220.0471557 1.4470 3.1986
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60.0000 -220.1387511 -220.1387511 0.0000000 -220.1387500 1.4422 0.0000
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65.0000 -220.1387511 -220.1387511 0.0000000 -220.1387511 1.4422 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -220.13875109436199 1.3460099915324082E-015
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