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> 2.3696709987287078E-002 -1.6427251538731015E-002 4.6208017320091416E-002 initial drift of cluster / NP1 for coalescence
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init> 0.29899345085030044 0.31712014418969053 0.29576387825954087 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8627126377858338E-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) 0.76190 1.43645 -0.82471
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force_rgl> df(natom) 0.77373 0.28847 1.35245
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preparo> THERMALIZATION PROCESS AT 300.09401673583358
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -256.37101344141877 3.2343805101747574 -259.60539395159350 3.7658984792446017E-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) 4.14423 3.27410 3.44563
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force_rgl> df(natom) -3.50374 -1.52690 -4.30495
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -256.3722238 -260.1468192 3.7745954 -256.3729436 1.7929 302.9188
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10.0000 -256.3738257 -260.3939686 4.0201428 -256.3729662 1.7929 304.5023
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15.0000 -256.3737712 -260.6214760 4.2477048 -256.3728249 1.7929 303.6316
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20.0000 -256.3719671 -260.0253174 3.6533503 -256.3729251 1.7929 304.2180
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25.0000 -256.3739645 -260.5115795 4.1376150 -256.3730669 1.7929 304.2427
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30.0000 -256.3727200 -260.1105963 3.7378763 -256.3729451 1.7929 303.5729
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35.0000 -256.3726838 -260.2053350 3.8326512 -256.3729144 1.7929 303.9800
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40.0000 -256.3727106 -260.4216832 4.0489726 -256.3729946 1.7929 304.6265
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45.0000 -256.3716179 -260.1144229 3.7428050 -256.3729960 1.7929 303.0932
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50.0000 -256.3724536 -260.4092275 4.0367739 -256.3728930 1.7929 302.7689
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55.0000 -264.4625739 -264.4625742 0.0000003 -264.3750320 1.4215 3.2571
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60.0000 -264.4625760 -264.4625760 0.0000000 -264.4625758 1.4174 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -264.46257601915335 1.1534320644697009E-009
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