70 lines
4.7 KiB
Plaintext
70 lines
4.7 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_24.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 = 24 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: 24 2400
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main_MD> Size of nv and nvoiz: 24 2400
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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 = 24
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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> 6.5472760600459409E-002 -3.8695755641548146E-002 -0.24831735227653220 initial drift of cluster / NP1 for coalescence
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init> 0.47836809802865687 0.38177804536958865 0.27211873597583175 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.7772065071117030E-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) 0.03492 -1.31055 -0.95470
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force_rgl> df(natom) 1.06021 -0.53489 -0.57999
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preparo> THERMALIZATION PROCESS AT 274.47001014829647
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -56.614270217848215 0.93107576808840853 -57.545345985936621 3.8831688097018459E-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) -0.47330 -1.48855 -0.43696
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force_rgl> df(natom) -3.04863 -2.60324 -1.89380
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -56.6154486 -57.8254054 1.2099568 -56.6148159 1.7049 334.5182
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10.0000 -56.6149148 -57.5573001 0.9423853 -56.6147911 1.7049 330.3466
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15.0000 -56.6156363 -57.7834686 1.1678323 -56.6148210 1.7049 331.4970
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20.0000 -56.6151245 -57.7195253 1.1044008 -56.6148928 1.7049 336.8665
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25.0000 -56.6147132 -57.6084193 0.9937061 -56.6148996 1.7049 338.9463
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30.0000 -56.6144803 -57.5958577 0.9813775 -56.6148966 1.7049 335.8717
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35.0000 -56.6146459 -57.5761383 0.9614924 -56.6148236 1.7049 331.4277
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40.0000 -56.6149492 -57.6224973 1.0075481 -56.6148264 1.7049 339.7810
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45.0000 -56.6149891 -57.4855650 0.8705759 -56.6148391 1.7049 335.2558
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50.0000 -56.6147626 -57.4912378 0.8764752 -56.6148246 1.7049 330.1919
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55.0000 -58.7568911 -58.7568949 0.0000037 -58.7098073 1.4531 4.2517
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60.0000 -58.7571874 -58.7572049 0.0000175 -58.7570148 1.4474 0.0017
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65.0000 -58.7634695 -58.7634785 0.0000089 -58.7598943 1.4471 0.0340
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70.0000 -58.7635510 -58.7635510 0.0000000 -58.7635435 1.4466 0.0003
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75.0000 -58.7635510 -58.7635510 0.0000000 -58.7635510 1.4466 0.0000
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75.000000000000000 QUENCHING END FOR TPAR<TMIN -58.763551028421432 1.1437336200856472E-013
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