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_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> -1.1089514942169388E-002 -0.13804340827116873 -0.24978848034827336 initial drift of cluster / NP1 for coalescence
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init> 0.39885084672960003 0.37947439640333092 0.24671638216840366 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.7869092535041397E-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) -0.70799 3.68705 0.10578
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force_rgl> df(natom) 0.94866 0.77871 -0.28912
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preparo> THERMALIZATION PROCESS AT 279.55930041282170
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -47.225237781111943 0.55612412640934750 -47.781361907521287 3.6936502772814077E-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) -0.47035 -1.77830 -1.41578
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force_rgl> df(natom) 1.68862 1.07164 0.33244
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -47.2261954 -47.9446368 0.7184414 -47.2254201 1.5981 219.5971
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10.0000 -47.2252702 -47.8329661 0.6076960 -47.2254628 1.5981 227.5667
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15.0000 -47.2254866 -47.8656001 0.6401135 -47.2254409 1.5981 226.9260
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20.0000 -47.2254722 -47.8156998 0.5902276 -47.2254961 1.5980 227.3842
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25.0000 -47.2256670 -47.9156628 0.6899958 -47.2254468 1.5981 228.1574
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30.0000 -47.2253954 -47.6453788 0.4199834 -47.2254361 1.5981 227.6192
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35.0000 -47.2250580 -47.8219923 0.5969344 -47.2254286 1.5981 227.0144
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40.0000 -47.2249949 -47.8152179 0.5902230 -47.2254470 1.5981 226.6915
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45.0000 -47.2254059 -47.8324535 0.6070476 -47.2254483 1.5981 226.8774
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50.0000 -47.2255254 -47.9236812 0.6981558 -47.2254771 1.5980 228.0878
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55.0000 -48.4184351 -48.4184351 0.0000000 -48.4067898 1.4377 2.1192
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60.0000 -48.4184351 -48.4184351 0.0000000 -48.4184351 1.4361 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -48.418435089957242 1.2826024296693995E-025
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