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_62.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 = 62 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: 62 6200
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main_MD> Size of nv and nvoiz: 62 6200
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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 = 62
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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> 3.6477352250954935E-002 -2.7991440506630324E-002 2.4722844997053895E-002 initial drift of cluster / NP1 for coalescence
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init> 0.28192626068686477 0.28963204184844782 0.29061187302164043 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.7901318156413983E-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) 1.64405 0.18908 -1.99170
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force_rgl> df(natom) -0.60164 -2.65319 0.95928
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preparo> THERMALIZATION PROCESS AT 277.36774891620490
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -155.68479283431142 2.2471210887663631 -157.93191392307779 3.7131112723304515E-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) 0.60228 0.50416 0.34110
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force_rgl> df(natom) 0.40521 0.40110 0.07489
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -155.6859484 -158.0583837 2.3724353 -155.6858489 1.7373 302.3723
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10.0000 -155.6857540 -157.8668369 2.1810829 -155.6859243 1.7373 300.7650
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15.0000 -155.6856356 -157.9178505 2.2322149 -155.6860681 1.7373 304.3461
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20.0000 -155.6869692 -158.3132495 2.6262804 -155.6859972 1.7373 305.4276
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25.0000 -155.6846624 -157.8971630 2.2125007 -155.6859987 1.7373 304.8842
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30.0000 -155.6856307 -158.0555838 2.3699531 -155.6859302 1.7373 303.5054
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35.0000 -155.6852676 -158.2957983 2.6105307 -155.6859250 1.7373 303.7678
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40.0000 -155.6849144 -157.7033216 2.0184072 -155.6859398 1.7373 303.2143
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45.0000 -155.6850606 -158.1444977 2.4594371 -155.6859720 1.7373 302.6271
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50.0000 -155.6853143 -157.9134258 2.2281115 -155.6859909 1.7373 301.8875
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55.0000 -160.6949202 -160.6949202 0.0000000 -160.6263479 1.4219 3.6899
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60.0000 -160.6949202 -160.6949202 0.0000000 -160.6949202 1.4175 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -160.69492023640572 7.0348030994370648E-019
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