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_92.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 = 92 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: 92 9200
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main_MD> Size of nv and nvoiz: 92 9200
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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 = 92
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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> 0.15374054541748758 6.1076138615830680E-002 -6.2914120232224424E-002 initial drift of cluster / NP1 for coalescence
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init> 0.31593158420993256 0.33778872490694917 0.30564491315258119 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8750486178812666E-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) -0.67856 -1.03656 -0.98568
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force_rgl> df(natom) 0.94678 2.82676 -0.28669
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preparo> THERMALIZATION PROCESS AT 304.03480993045684
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -235.19819688939856 3.6520462933676408 -238.85024318276621 3.7361865868035092E-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) 1.22241 1.97289 0.53266
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force_rgl> df(natom) 0.92143 1.10011 1.25766
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -235.1963097 -238.3632304 3.1669207 -235.1973765 1.7764 293.2591
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10.0000 -235.1976703 -239.0290428 3.8313725 -235.1973747 1.7764 294.3357
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15.0000 -235.1978541 -238.9165012 3.7186471 -235.1973539 1.7764 292.7979
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20.0000 -235.1961501 -238.7148529 3.5187028 -235.1974430 1.7764 293.3993
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25.0000 -235.1962399 -238.5532689 3.3570289 -235.1973825 1.7764 294.1109
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30.0000 -235.1969284 -238.5436952 3.3467668 -235.1973624 1.7764 293.9713
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35.0000 -235.1970745 -238.4536905 3.2566160 -235.1974840 1.7764 294.0004
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40.0000 -235.1982588 -238.8242736 3.6260149 -235.1974798 1.7764 293.5074
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45.0000 -235.1993298 -239.2407298 4.0414000 -235.1973315 1.7764 293.4493
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50.0000 -235.1973436 -238.8480716 3.6507280 -235.1974337 1.7764 293.1658
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55.0000 -242.3702831 -242.3702831 0.0000000 -242.2899829 1.4284 3.0487
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60.0000 -242.3702831 -242.3702831 0.0000000 -242.3702831 1.4245 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -242.37028311904547 4.7143442797438316E-014
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