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_26.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 = 26 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: 26 2600
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main_MD> Size of nv and nvoiz: 26 2600
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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 = 26
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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> -4.7619535044875011E-002 -0.12490196104079078 -0.12255868657488050 initial drift of cluster / NP1 for coalescence
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init> 0.35579846573965390 0.40145734063714400 0.30670298065281903 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9115789716285898E-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) 0.25593 -2.65311 1.47882
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force_rgl> df(natom) 0.91210 -0.63338 -0.21066
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preparo> THERMALIZATION PROCESS AT 317.03136578839707
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -61.518157912094502 1.0958738528924274 -62.614031764986926 3.8972743942564781E-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) 0.35699 0.87554 0.81679
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force_rgl> df(natom) 0.62356 1.72817 -0.51484
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -61.5190510 -62.9138995 1.3948485 -61.5188817 1.7298 373.0824
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10.0000 -61.5194833 -63.0600166 1.5405332 -61.5188258 1.7298 369.4612
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15.0000 -61.5184116 -62.6834611 1.1650495 -61.5188759 1.7298 373.1569
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20.0000 -61.5187470 -62.8084560 1.2897090 -61.5189174 1.7298 374.3388
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25.0000 -61.5188435 -62.7814544 1.2626109 -61.5189074 1.7298 376.1245
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30.0000 -61.5195521 -62.9086739 1.3891218 -61.5188224 1.7298 358.3888
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35.0000 -61.5190104 -62.9012458 1.3822354 -61.5188726 1.7298 376.7744
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40.0000 -61.5190742 -62.8860211 1.3669469 -61.5189984 1.7298 377.5507
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45.0000 -61.5189299 -62.8262589 1.3073290 -61.5189755 1.7298 385.3624
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50.0000 -61.5187500 -62.9074561 1.3887061 -61.5189457 1.7298 374.6872
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55.0000 -63.9838271 -63.9838287 0.0000016 -63.9547830 1.4522 3.4758
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60.0000 -63.9838800 -63.9838804 0.0000004 -63.9838588 1.4489 0.0003
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65.0000 -63.9838943 -63.9838944 0.0000001 -63.9838891 1.4489 0.0001
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70.0000 -63.9838977 -63.9838978 0.0000001 -63.9838964 1.4489 0.0000
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75.0000 -63.9838986 -63.9838986 0.0000000 -63.9838983 1.4489 0.0000
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75.000000000000000 QUENCHING END FOR TPAR<TMIN -63.983898573415601 4.0427111459523220E-006
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