73 lines
5.0 KiB
Plaintext
73 lines
5.0 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_84.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 = 84 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: 84 8400
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main_MD> Size of nv and nvoiz: 84 8400
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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 = 84
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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> 2.2289730014267189E-002 -1.0385318274911034E-002 6.4406738152417542E-002 initial drift of cluster / NP1 for coalescence
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init> 0.27485426383838807 0.31532076381608831 0.31516450461924672 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.7439444879995756E-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) 1.26649 0.60336 2.22859
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force_rgl> df(natom) 1.24724 -0.29361 -0.31450
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preparo> THERMALIZATION PROCESS AT 1209.2534415013135
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -184.51345515097435 13.301528772601442 -197.81498392357580 6.9888473666404919E-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) 0.36104 1.13419 2.14069
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force_rgl> df(natom) -1.21927 0.39852 1.83207
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -184.5302062 -197.2970049 12.7667987 -184.5249842 3.2990 1207.4830
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10.0000 -184.5231177 -197.1800063 12.6568886 -184.5248351 3.2990 1209.6539
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15.0000 -184.5263782 -198.0253163 13.4989381 -184.5248350 3.2990 1200.3230
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20.0000 -184.5174009 -197.2712060 12.7538051 -184.5250850 3.2990 1255.1434
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25.0000 -184.5290642 -198.8508303 14.3217661 -184.5251454 3.2990 1224.7695
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30.0000 -184.5186286 -197.3560921 12.8374635 -184.5248912 3.2990 1204.0864
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35.0000 -184.5220775 -197.9986862 13.4766087 -184.5250395 3.2990 1209.4076
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40.0000 -184.5250754 -197.6643173 13.1392419 -184.5251983 3.2990 1230.4596
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45.0000 -184.5285756 -198.0265374 13.4979618 -184.5253833 3.2990 1206.5669
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50.0000 -184.5187570 -197.4104492 12.8916922 -184.5247534 3.2990 1231.5451
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55.0000 -216.4390449 -216.4592061 0.0201612 -214.6922613 1.7261 22.9155
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60.0000 -217.3561258 -217.3566581 0.0005323 -217.1123427 1.6000 1.6054
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65.0000 -217.3754536 -217.3758438 0.0003902 -217.3658647 1.5867 0.0324
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70.0000 -217.3967120 -217.3971471 0.0004351 -217.3852985 1.5857 0.0359
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75.0000 -217.4214494 -217.4217369 0.0002875 -217.4100908 1.5844 0.0411
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80.0000 -217.4290548 -217.4290554 0.0000006 -217.4274336 1.5835 0.0094
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85.0000 -217.4290640 -217.4290640 0.0000000 -217.4290627 1.5835 0.0000
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90.0000 -217.4290640 -217.4290640 0.0000000 -217.4290640 1.5835 0.0000
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90.000000000000000 QUENCHING END FOR TPAR<TMIN -217.42906398179986 9.7426545205435703E-011
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