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_22.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 = 22 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: 22 2200
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main_MD> Size of nv and nvoiz: 22 2200
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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 = 22
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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> -5.3557572274387670E-002 -1.5163501835371174E-002 1.1571842686035051E-002 initial drift of cluster / NP1 for coalescence
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init> 0.35115291440564217 0.37729687927625960 0.26943913367529954 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8964435080456206E-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) 0.76824 2.56703 -0.66189
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force_rgl> df(natom) 0.32368 -0.07318 2.79616
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preparo> THERMALIZATION PROCESS AT 311.34681795482749
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -51.531416207207016 1.3603229291796630 -52.891739136386676 3.9004771376349137E-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) 0.35307 0.67515 0.26784
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force_rgl> df(natom) 1.55644 2.03018 1.92485
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -51.5303832 -52.7001712 1.1697881 -51.5301627 1.7029 368.8349
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10.0000 -51.5302326 -52.6132039 1.0829713 -51.5301911 1.7029 370.2980
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15.0000 -51.5299279 -52.5640190 1.0340911 -51.5301833 1.7029 372.0720
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20.0000 -51.5301972 -52.6505260 1.1203288 -51.5302069 1.7028 373.2618
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25.0000 -51.5296112 -52.4648056 0.9351944 -51.5302153 1.7028 359.6419
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30.0000 -51.5305873 -52.6061937 1.0756063 -51.5302478 1.7028 370.8855
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35.0000 -51.5296050 -52.4326480 0.9030430 -51.5302081 1.7028 355.2700
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40.0000 -51.5302195 -52.5797391 1.0495196 -51.5301507 1.7029 371.4757
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45.0000 -51.5297341 -52.4342107 0.9044766 -51.5302533 1.7028 376.7731
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50.0000 -51.5301146 -52.4110507 0.8809361 -51.5302056 1.7028 374.3709
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55.0000 -53.5088405 -53.5088682 0.0000278 -53.4687489 1.4559 3.9877
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60.0000 -53.6588291 -53.6621582 0.0033292 -53.5203527 1.4494 1.2653
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65.0000 -53.6686852 -53.6686852 0.0000000 -53.6684274 1.4305 0.0284
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70.0000 -53.6686852 -53.6686852 0.0000000 -53.6686852 1.4305 0.0000
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70.000000000000000 QUENCHING END FOR TPAR<TMIN -53.668685185990533 2.4989546686971449E-020
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