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_29.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 = 29 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: 29 2900
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main_MD> Size of nv and nvoiz: 29 2900
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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 = 29
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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> -5.3177715855340792E-002 -2.5170412585248464E-002 0.10001584275203318 initial drift of cluster / NP1 for coalescence
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init> 0.29419290824521421 0.36939621434221409 0.25884578420628962 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6755845652436184E-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) -0.48959 -0.46191 1.62244
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force_rgl> df(natom) 1.30701 -2.43522 -6.96555
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preparo> THERMALIZATION PROCESS AT 1170.5138158761747
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -60.463227268006101 4.8703594864847943 -65.333586754490895 6.0176568762370937E-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) 1.20100 1.44736 -1.94410
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force_rgl> df(natom) -1.56902 -0.96140 -0.32420
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -60.4655640 -65.7423444 5.2767804 -60.4648730 2.6576 1248.6702
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10.0000 -60.4642980 -64.6234221 4.1591242 -60.4650027 2.6576 1230.0905
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15.0000 -60.4620379 -64.7142796 4.2522417 -60.4649737 2.6576 1251.1428
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20.0000 -60.4668185 -65.0442985 4.5774800 -60.4650503 2.6575 1254.7757
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25.0000 -60.4678762 -65.0550841 4.5872079 -60.4649420 2.6576 1215.7309
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30.0000 -60.4632581 -63.8490960 3.3858378 -60.4650108 2.6576 1187.8362
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35.0000 -60.4636969 -64.4312625 3.9675656 -60.4646106 2.6576 1140.5791
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40.0000 -60.4639023 -64.8968412 4.4329388 -60.4648470 2.6576 1191.5459
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45.0000 -60.4667023 -65.0302301 4.5635278 -60.4652499 2.6575 1265.6792
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50.0000 -60.4649194 -64.9455144 4.4805949 -60.4651464 2.6575 1255.6298
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55.0000 -70.9986137 -70.9986137 0.0000000 -70.7075921 1.5724 21.3721
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60.0000 -70.9986149 -70.9986149 0.0000000 -70.9986147 1.5416 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -70.998614924568272 1.5475184310049069E-007
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