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_40.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 = 40 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: 40 4000
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main_MD> Size of nv and nvoiz: 40 4000
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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 = 40
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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> 0.16436468840218624 -1.2757577240164153E-002 -0.19935353830449429 initial drift of cluster / NP1 for coalescence
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init> 0.35695500372311789 0.31663849541664024 0.26004234744466082 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9325694876414013E-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) 2.45087 -1.11442 -0.07171
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force_rgl> df(natom) 0.98151 -0.42957 0.58799
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preparo> THERMALIZATION PROCESS AT 325.07846803003923
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -98.449229848831294 1.2178326463857925 -99.667062495217081 3.6630131066970299E-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) 2.14084 1.53846 1.43428
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force_rgl> df(natom) -1.31458 -1.82245 0.40421
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -98.4495777 -99.7954954 1.3459177 -98.4499617 1.6715 264.5936
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10.0000 -98.4498522 -99.9061773 1.4563251 -98.4499750 1.6715 266.9469
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15.0000 -98.4494877 -99.7524704 1.3029827 -98.4499090 1.6715 262.0006
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20.0000 -98.4496477 -99.6793833 1.2297356 -98.4499901 1.6715 267.0031
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25.0000 -98.4503346 -99.8057361 1.3554015 -98.4499072 1.6715 262.9193
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30.0000 -98.4500980 -99.8858390 1.4357410 -98.4498634 1.6715 253.9703
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35.0000 -98.4512886 -100.1065930 1.6553044 -98.4499180 1.6715 253.5935
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40.0000 -98.4504287 -100.0147759 1.5643472 -98.4498805 1.6715 256.9808
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45.0000 -98.4502759 -99.9441052 1.4938294 -98.4499480 1.6715 261.7088
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50.0000 -98.4499304 -99.8571295 1.4071992 -98.4499792 1.6715 266.0654
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55.0000 -101.2819431 -101.2819431 0.0000000 -101.2498077 1.4321 2.7582
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60.0000 -101.2819431 -101.2819431 0.0000000 -101.2819431 1.4294 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -101.28194314806002 5.3624320184311449E-013
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