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_96.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 = 96 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: 96 9600
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main_MD> Size of nv and nvoiz: 96 9600
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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 = 96
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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> 8.5144174922236956E-002 -1.9340258090771556E-002 -9.9081839543110561E-002 initial drift of cluster / NP1 for coalescence
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init> 0.33839235928821837 0.35486350933012334 0.33629097847110384 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9145917063137677E-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) 1.78812 1.06557 0.75730
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force_rgl> df(natom) -0.02621 0.23796 1.91504
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preparo> THERMALIZATION PROCESS AT 318.28858719161337
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -245.88996013147570 3.5205131472198739 -249.41047327869558 3.7417194880113864E-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) 0.87064 0.59247 0.86443
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force_rgl> df(natom) 0.14015 -0.55069 0.39325
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -245.8896012 -249.2130556 3.3234544 -245.8899388 1.7796 300.1208
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10.0000 -245.8910772 -249.9381893 4.0471121 -245.8899013 1.7796 299.6510
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15.0000 -245.8894936 -249.3664218 3.4769283 -245.8899367 1.7796 300.9267
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20.0000 -245.8893256 -249.6073483 3.7180228 -245.8898165 1.7796 298.3747
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25.0000 -245.8897196 -249.6424533 3.7527337 -245.8899039 1.7796 301.0645
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30.0000 -245.8898569 -249.6589922 3.7691353 -245.8897569 1.7796 300.1536
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35.0000 -245.8883743 -249.4052799 3.5169056 -245.8899653 1.7796 301.1444
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40.0000 -245.8899322 -249.6497474 3.7598152 -245.8899248 1.7796 299.8976
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45.0000 -245.8895283 -249.5303296 3.6408013 -245.8898488 1.7796 300.6469
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50.0000 -245.8908453 -250.0430311 4.1521859 -245.8898271 1.7796 301.5552
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55.0000 -253.6093695 -253.6093695 0.0000000 -253.5331231 1.4150 2.9221
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60.0000 -253.6093695 -253.6093695 0.0000000 -253.6093695 1.4114 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -253.60936949005375 6.6481334488094786E-019
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