68 lines
4.5 KiB
Plaintext
68 lines
4.5 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_41.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 = 41 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: 41 4100
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main_MD> Size of nv and nvoiz: 41 4100
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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 = 41
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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> -6.2001991483330975E-003 -0.11776763442056128 -0.12670936690103635 initial drift of cluster / NP1 for coalescence
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init> 0.36979712952427707 0.36995796325473246 0.33667443262422592 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9709588800960725E-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) -0.48117 -1.87618 0.66598
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force_rgl> df(natom) 0.63780 -1.41337 2.57064
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preparo> THERMALIZATION PROCESS AT 338.11015611408266
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -99.779648377943644 2.2574345098318402 -102.03708288777548 3.8803949272598535E-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) 1.43982 1.65313 1.42305
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force_rgl> df(natom) -0.43763 -1.04224 0.13418
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -99.7792203 -101.7659993 1.9867791 -99.7794005 1.7805 363.2376
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10.0000 -99.7794105 -101.5552512 1.7758407 -99.7793519 1.7805 356.3988
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15.0000 -99.7797936 -102.0944418 2.3146482 -99.7794669 1.7805 369.9795
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20.0000 -99.7797630 -102.0177005 2.2379375 -99.7794411 1.7805 371.9030
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25.0000 -99.7796658 -102.1074012 2.3277354 -99.7794665 1.7805 368.3822
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30.0000 -99.7800784 -101.6486519 1.8685735 -99.7794748 1.7805 371.8480
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35.0000 -99.7792066 -101.7919305 2.0127239 -99.7794872 1.7805 365.8012
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40.0000 -99.7781784 -101.4197914 1.6416130 -99.7794783 1.7805 365.3114
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45.0000 -99.7781464 -101.4564285 1.6782821 -99.7794850 1.7805 361.4482
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50.0000 -99.7797668 -101.6931740 1.9134072 -99.7795882 1.7805 362.9453
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55.0000 -103.7970403 -103.7970689 0.0000287 -103.7336046 1.4479 4.4097
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60.0000 -103.7972682 -103.7972682 0.0000000 -103.7972366 1.4426 0.0006
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65.0000 -103.7972683 -103.7972683 0.0000000 -103.7972683 1.4426 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -103.79726833032191 1.7468483163021470E-009
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