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_95.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 = 95 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: 95 9500
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main_MD> Size of nv and nvoiz: 95 9500
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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 = 95
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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> 0.13950081917277640 7.3650223094530981E-002 -5.4772453943877732E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32196254417188419 0.33240491585625681 0.30442849171563413 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8964435080456206E-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) -0.39859 1.00355 0.33147
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force_rgl> df(natom) 1.56734 -2.61683 -1.35939
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preparo> THERMALIZATION PROCESS AT 311.95842798122419
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -243.39662590448862 3.6004458875280361 -246.99707179201664 3.7244975027904073E-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) 0.59513 1.78581 0.19082
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force_rgl> df(natom) -1.55227 -3.31351 -1.08175
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -243.3970953 -247.3124048 3.9153095 -243.3968260 1.7701 296.1932
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10.0000 -243.3966802 -247.0619078 3.6652276 -243.3966683 1.7701 295.7036
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15.0000 -243.3965664 -247.0245237 3.6279573 -243.3966556 1.7701 295.0444
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20.0000 -243.3968293 -247.1270140 3.7301847 -243.3967744 1.7701 295.5861
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25.0000 -243.3972331 -247.2084002 3.8111670 -243.3966401 1.7701 295.3954
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30.0000 -243.3964710 -247.2437992 3.8473281 -243.3966362 1.7701 295.1294
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35.0000 -243.3967211 -247.0090208 3.6122997 -243.3966845 1.7701 295.3773
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40.0000 -243.3970194 -246.8008989 3.4038794 -243.3967727 1.7701 295.5312
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45.0000 -243.3965058 -247.1313410 3.7348352 -243.3966063 1.7701 294.7194
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50.0000 -243.3964362 -246.9095072 3.5130709 -243.3966324 1.7701 294.6560
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55.0000 -250.8092563 -250.8092563 0.0000000 -250.7145106 1.4186 3.3523
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60.0000 -250.8092563 -250.8092563 0.0000000 -250.8092563 1.4141 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -250.80925630520295 4.5421791631489505E-018
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