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_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> 0.16344470435362876 7.0518692285563483E-002 -7.3275488615748882E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32236705209799743 0.32831003457716784 0.26649979780440708 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9085614812365279E-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) -2.49896 1.00701 2.46820
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force_rgl> df(natom) 2.10471 2.40654 -1.34658
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preparo> THERMALIZATION PROCESS AT 317.13686090081694
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -173.55289341999085 2.6885922635967532 -176.24148568358760 3.7987169346512966E-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) -1.57404 -0.65186 -0.21416
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force_rgl> df(natom) 0.73059 1.07743 0.80508
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -173.5534656 -176.6468031 3.0933375 -173.5536620 1.7831 332.7597
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10.0000 -173.5529842 -175.9973284 2.4443442 -173.5537865 1.7831 333.0238
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15.0000 -173.5553041 -176.7728270 3.2175229 -173.5537623 1.7831 333.9138
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20.0000 -173.5551723 -177.1570079 3.6018356 -173.5537571 1.7831 333.1740
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25.0000 -173.5539456 -176.4172890 2.8633433 -173.5538086 1.7831 334.3178
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30.0000 -173.5552143 -176.6382554 3.0830412 -173.5538894 1.7831 334.5572
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35.0000 -173.5541278 -176.6246597 3.0705319 -173.5536088 1.7831 330.5789
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40.0000 -173.5553143 -176.9035285 3.3482142 -173.5538627 1.7831 334.2513
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45.0000 -173.5526687 -176.1711086 2.6184400 -173.5537325 1.7831 332.7615
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50.0000 -173.5543899 -176.8046196 3.2502297 -173.5537028 1.7831 331.2666
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55.0000 -179.7026305 -179.7026305 0.0000000 -179.6364601 1.4215 3.3946
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60.0000 -179.7026305 -179.7026305 0.0000000 -179.7026305 1.4176 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -179.70263045723243 5.3128053549289916E-017
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