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_65.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 = 65 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: 65 6500
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main_MD> Size of nv and nvoiz: 65 6500
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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 = 65
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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> 3.5513326782196611E-002 -3.9051436608165839E-002 4.2787517060697028E-002 initial drift of cluster / NP1 for coalescence
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init> 0.27878125013967370 0.30934586434515410 0.29751268732097480 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9680324361952771E-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) 0.63870 0.68621 0.38820
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force_rgl> df(natom) -1.69973 -2.64738 -0.30035
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preparo> THERMALIZATION PROCESS AT 334.96171187182193
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -163.24855686953111 2.0980485136118459 -165.34660538314296 3.7566454165032670E-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) -1.78235 -1.38265 -1.63204
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force_rgl> df(natom) 1.52384 -0.05969 -0.23618
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -163.2495148 -165.7846709 2.5351561 -163.2498263 1.7629 310.0117
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10.0000 -163.2496395 -165.8681491 2.6185096 -163.2498443 1.7629 310.6706
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15.0000 -163.2494906 -165.7235801 2.4740895 -163.2497407 1.7629 311.9103
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20.0000 -163.2492865 -165.8301953 2.5809088 -163.2497699 1.7629 307.1198
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25.0000 -163.2503618 -165.9263485 2.6759867 -163.2497804 1.7629 309.2230
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30.0000 -163.2493985 -165.9312042 2.6818056 -163.2497359 1.7629 311.2826
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35.0000 -163.2490108 -165.4014277 2.1524169 -163.2497927 1.7629 309.2979
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40.0000 -163.2494471 -165.7986425 2.5491954 -163.2498031 1.7629 311.3806
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45.0000 -163.2500469 -165.8441745 2.5941276 -163.2497864 1.7629 311.4018
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50.0000 -163.2490364 -165.6869843 2.4379479 -163.2496904 1.7630 309.3155
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55.0000 -168.6829587 -168.6829592 0.0000005 -168.6103751 1.4314 3.6860
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60.0000 -168.6829661 -168.6829661 0.0000000 -168.6829647 1.4269 0.0000
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65.0000 -168.6829661 -168.6829661 0.0000000 -168.6829661 1.4269 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -168.68296610948798 1.0643060257373490E-009
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