68 lines
4.5 KiB
Plaintext
68 lines
4.5 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_45.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 = 45 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: 45 4500
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main_MD> Size of nv and nvoiz: 45 4500
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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 = 45
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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> 0.16835038706356534 2.8701388586153894E-002 -0.13427585852546287 initial drift of cluster / NP1 for coalescence
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init> 0.33319537332348587 0.31891832343785798 0.28345468700841808 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 2.0512049010738276E-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) 0.68962 -2.65471 0.61061
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force_rgl> df(natom) -2.78966 2.64104 -2.39376
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preparo> THERMALIZATION PROCESS AT 364.99143463925071
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -110.18341478918305 1.8579743933693913 -112.04138918255244 3.8797185345840446E-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) 0.09671 0.14444 -0.35404
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force_rgl> df(natom) 0.65036 0.87521 0.40261
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -110.1861801 -112.5522531 2.3660730 -110.1851007 1.7836 380.5739
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10.0000 -110.1854811 -112.4157919 2.2303108 -110.1850054 1.7836 377.3525
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15.0000 -110.1862368 -112.5447104 2.3584736 -110.1850458 1.7836 376.7203
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20.0000 -110.1849326 -112.4730304 2.2880977 -110.1849614 1.7836 375.3491
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25.0000 -110.1851295 -112.2796098 2.0944802 -110.1849843 1.7836 373.5057
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30.0000 -110.1857414 -112.3654108 2.1796694 -110.1850071 1.7836 376.9244
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35.0000 -110.1850346 -112.4374759 2.2524413 -110.1848787 1.7836 373.0977
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40.0000 -110.1853054 -112.5415137 2.3562082 -110.1848622 1.7836 372.8460
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45.0000 -110.1850524 -112.3170174 2.1319649 -110.1848998 1.7836 369.9363
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50.0000 -110.1852872 -112.5123000 2.3270128 -110.1848783 1.7836 368.5326
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55.0000 -114.5994155 -114.5994469 0.0000314 -114.5397853 1.4394 4.2084
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60.0000 -114.5996642 -114.5996643 0.0000000 -114.5996213 1.4346 0.0007
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65.0000 -114.5996654 -114.5996654 0.0000000 -114.5996652 1.4346 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -114.59966544518421 3.6471186207735864E-007
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