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_69.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 = 69 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: 69 6900
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main_MD> Size of nv and nvoiz: 69 6900
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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 = 69
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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> 3.0851493896878773E-002 -1.4901992064681820E-003 5.0158230927116923E-002 initial drift of cluster / NP1 for coalescence
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init> 0.28637371694785579 0.31607428550894223 0.30804995617724418 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.7761345723626165E-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) -0.62647 2.10638 -0.54330
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force_rgl> df(natom) 3.42374 5.18786 -3.99136
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preparo> THERMALIZATION PROCESS AT 1231.8893429967388
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -150.13728732614072 9.5705952139807611 -159.70788254012149 6.7502384799565803E-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) -2.65608 -7.67230 -6.34053
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force_rgl> df(natom) -1.59053 0.12243 -2.01560
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -150.1406667 -162.4267319 12.2860651 -150.1400877 3.1748 1241.8404
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10.0000 -150.1385245 -160.7359720 10.5974475 -150.1406600 3.1748 1250.3248
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15.0000 -150.1400981 -161.7503148 11.6102167 -150.1403622 3.1748 1281.7842
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20.0000 -150.1418485 -162.7583214 12.6164729 -150.1403756 3.1748 1260.1491
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25.0000 -150.1354175 -161.6319163 11.4964988 -150.1403547 3.1748 1263.8045
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30.0000 -150.1426484 -161.8890892 11.7464408 -150.1402855 3.1748 1284.3087
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35.0000 -150.1398049 -161.2878921 11.1480872 -150.1403317 3.1748 1230.9226
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40.0000 -150.1411201 -161.3741650 11.2330449 -150.1404294 3.1748 1297.6761
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45.0000 -150.1464221 -162.3118694 12.1654473 -150.1403776 3.1748 1243.4162
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50.0000 -150.1397078 -162.3612725 12.2215647 -150.1403478 3.1748 1289.4138
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55.0000 -176.5571514 -176.5683023 0.0111510 -175.3741737 1.6749 20.4157
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60.0000 -176.6140194 -176.6140228 0.0000034 -176.6102354 1.6014 0.0698
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65.0000 -176.6141116 -176.6141118 0.0000002 -176.6140871 1.6012 0.0002
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70.0000 -176.6141159 -176.6141159 0.0000000 -176.6141146 1.6011 0.0000
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70.000000000000000 QUENCHING END FOR TPAR<TMIN -176.61411587696065 1.5060010859021840E-006
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