69 lines
4.6 KiB
Plaintext
69 lines
4.6 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_54.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 = 54 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: 54 5400
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main_MD> Size of nv and nvoiz: 54 5400
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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 = 54
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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> 8.8106967543403146E-004 -3.3528069190082652E-002 -1.8315642483108633E-002 initial drift of cluster / NP1 for coalescence
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init> 0.29476175732112647 0.29333726472630817 0.29612432499910812 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.5722054089766505E-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) 2.55022 -2.13488 2.33893
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force_rgl> df(natom) 2.26869 0.64796 1.95118
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preparo> THERMALIZATION PROCESS AT 1102.4760507425235
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -118.33475590534492 9.3497047280483336 -127.68446063339326 6.1651810299738355E-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) 6.61297 1.02325 0.92409
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force_rgl> df(natom) 0.94224 -0.81406 -0.46665
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -118.3362784 -126.0948132 7.7585347 -118.3355707 2.8673 1147.1379
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10.0000 -118.3391008 -126.9851943 8.6460936 -118.3355412 2.8673 1176.0139
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15.0000 -118.3369877 -126.1231140 7.7861263 -118.3354820 2.8673 1165.0140
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20.0000 -118.3340735 -125.9737346 7.6396611 -118.3358518 2.8673 1204.3728
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25.0000 -118.3423266 -127.8820305 9.5397039 -118.3353014 2.8673 1174.7603
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30.0000 -118.3360703 -126.7348404 8.3987701 -118.3355071 2.8673 1189.1221
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35.0000 -118.3296626 -125.5699521 7.2402896 -118.3356282 2.8673 1181.6169
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40.0000 -118.3339571 -127.3700801 9.0361230 -118.3352273 2.8674 1159.5729
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45.0000 -118.3393599 -126.9189346 8.5795746 -118.3356255 2.8673 1192.9694
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50.0000 -118.3368235 -126.6081996 8.2713761 -118.3350963 2.8674 1123.1793
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55.0000 -136.4955021 -136.5154813 0.0199792 -135.5463569 1.6627 19.0517
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60.0000 -136.9308426 -136.9308432 0.0000006 -136.8892385 1.5687 1.0236
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65.0000 -136.9308502 -136.9308502 0.0000000 -136.9308487 1.5657 0.0000
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70.0000 -136.9308502 -136.9308502 0.0000000 -136.9308502 1.5657 0.0000
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70.000000000000000 QUENCHING END FOR TPAR<TMIN -136.93085023439630 5.6170086772817552E-009
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