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_43.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 = 43 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: 43 4300
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main_MD> Size of nv and nvoiz: 43 4300
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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 = 43
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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> -1.9626743549797453E-002 -5.3128872328592536E-002 1.5651417021246228E-002 initial drift of cluster / NP1 for coalescence
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init> 0.31140750658655109 0.29925236640290376 0.30609779193657966 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8596158565290337E-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) 0.35755 0.26841 2.54382
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force_rgl> df(natom) 1.07370 -2.35852 2.48601
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preparo> THERMALIZATION PROCESS AT 300.22320040197280
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -106.37962199510558 1.6782855282027962 -108.05790752330837 3.6311040000423973E-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) -0.98002 -1.15085 -0.66829
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force_rgl> df(natom) -0.51710 -0.94815 0.02409
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -106.3786263 -107.8414931 1.4628668 -106.3786665 1.6679 266.1020
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10.0000 -106.3789059 -107.7902544 1.4113485 -106.3786032 1.6679 263.1360
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15.0000 -106.3787686 -107.8178594 1.4390908 -106.3787369 1.6679 265.4805
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20.0000 -106.3791521 -107.8293839 1.4502319 -106.3787233 1.6679 263.1935
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25.0000 -106.3779058 -107.7558728 1.3779670 -106.3786967 1.6679 266.0742
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30.0000 -106.3793617 -107.8335425 1.4541807 -106.3787220 1.6679 266.2472
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35.0000 -106.3784714 -107.8829053 1.5044339 -106.3786787 1.6679 265.7350
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40.0000 -106.3798321 -108.0433482 1.6635161 -106.3786540 1.6679 265.2590
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45.0000 -106.3790080 -107.9779533 1.5989453 -106.3786802 1.6679 265.7599
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50.0000 -106.3781024 -107.5232043 1.1451019 -106.3785281 1.6679 262.1856
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55.0000 -109.3873201 -109.3873201 0.0000000 -109.3086434 1.4292 4.1838
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60.0000 -109.3873201 -109.3873201 0.0000000 -109.3873201 1.4228 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -109.38732012594305 6.9998317584992492E-019
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