70 lines
4.7 KiB
Plaintext
70 lines
4.7 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_27.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 = 27 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: 27 2700
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main_MD> Size of nv and nvoiz: 27 2700
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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 = 27
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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> -7.9246225501600681E-002 -9.8395550627588309E-003 0.10187055412093544 initial drift of cluster / NP1 for coalescence
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init> 0.29798264200529523 0.37717127558815905 0.26912008583975483 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.4356790891402690E-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) -5.81973 -2.40505 1.66770
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force_rgl> df(natom) 1.20007 -0.24447 0.80533
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preparo> THERMALIZATION PROCESS AT 1025.9373875384376
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -57.507481311566181 3.5838525479851655 -61.091333859551348 5.5144021386770148E-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) -2.62164 -0.32645 -1.16095
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force_rgl> df(natom) -0.83474 0.73338 -0.15078
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -57.5098280 -60.7310291 3.2212010 -57.5088891 2.4601 1001.1869
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10.0000 -57.5072572 -60.0231672 2.5159100 -57.5090029 2.4601 1049.5037
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15.0000 -57.5088789 -61.4539973 3.9451184 -57.5088277 2.4601 983.0049
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20.0000 -57.5085811 -61.3137317 3.8051506 -57.5090531 2.4601 1041.8995
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25.0000 -57.5091339 -61.8229789 4.3138449 -57.5089693 2.4601 1012.8486
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30.0000 -57.5090027 -60.8225390 3.3135362 -57.5089467 2.4601 1021.0928
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35.0000 -57.5104363 -61.9159718 4.4055355 -57.5087894 2.4601 1046.0283
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40.0000 -57.5091715 -60.3236344 2.8144630 -57.5090889 2.4601 1031.3317
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45.0000 -57.5097652 -61.3924918 3.8827266 -57.5089955 2.4601 1032.0890
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50.0000 -57.5100806 -61.0593569 3.5492762 -57.5089155 2.4601 1003.7743
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55.0000 -65.5433298 -65.5552333 0.0119035 -64.9621763 1.6320 17.3925
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60.0000 -65.6863136 -65.7226759 0.0363624 -65.6029854 1.5608 0.8435
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65.0000 -66.3776328 -66.3776398 0.0000070 -66.2825361 1.4853 3.5794
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70.0000 -66.3777696 -66.3777696 0.0000001 -66.3777454 1.4747 0.0008
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75.0000 -66.3777702 -66.3777702 0.0000000 -66.3777701 1.4747 0.0000
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75.000000000000000 QUENCHING END FOR TPAR<TMIN -66.377770215581990 1.2957523200844811E-007
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