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_100.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 = 100 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: 100 10000
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main_MD> Size of nv and nvoiz: 100 10000
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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 = 100
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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> 5.7143575595454479E-002 -3.2408126038071430E-002 -9.1614149957216284E-002 initial drift of cluster / NP1 for coalescence
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init> 0.34661634649712347 0.35182407310747238 0.34190530143806969 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.7836808691988246E-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) 1.56432 -1.68086 -2.53591
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force_rgl> df(natom) 0.98375 3.16106 -0.37100
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preparo> THERMALIZATION PROCESS AT 276.05438228582830
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -256.84938441322373 3.6421411962876489 -260.49152560951137 3.7134115604185399E-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) 1.77084 1.72019 1.68823
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force_rgl> df(natom) -0.22616 0.03570 1.32502
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -256.8483139 -260.3221680 3.4738541 -256.8487449 1.7708 277.8698
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10.0000 -256.8496248 -260.6832439 3.8336191 -256.8487803 1.7708 278.6324
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15.0000 -256.8491539 -260.5528481 3.7036942 -256.8487984 1.7708 278.4038
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20.0000 -256.8477143 -260.4036159 3.5559016 -256.8487181 1.7708 277.7522
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25.0000 -256.8494440 -260.7055796 3.8561356 -256.8487963 1.7708 278.8504
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30.0000 -256.8465828 -260.0436730 3.1970903 -256.8488121 1.7708 278.5037
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35.0000 -256.8483504 -260.2901537 3.4418033 -256.8487503 1.7708 278.3702
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40.0000 -256.8480594 -260.2604611 3.4124017 -256.8487155 1.7708 277.5764
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45.0000 -256.8482009 -260.2597468 3.4115459 -256.8488982 1.7708 278.3633
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50.0000 -256.8474476 -260.0674592 3.2200116 -256.8487383 1.7708 277.9534
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55.0000 -264.1822294 -264.1822294 0.0000000 -264.0877610 1.4348 3.3275
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60.0000 -264.1822294 -264.1822294 0.0000000 -264.1822294 1.4304 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -264.18222937509626 1.8570219471482186E-018
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