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_33.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 = 33 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: 33 3300
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main_MD> Size of nv and nvoiz: 33 3300
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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 = 33
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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> -1.7652015325798059E-002 -2.4067351400447239E-002 3.7609904596338679E-002 initial drift of cluster / NP1 for coalescence
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init> 0.30002872700529287 0.32994705920364603 0.27127691663604836 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) 0.60153 0.09312 2.26577
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force_rgl> df(natom) 1.20310 -1.64529 0.57644
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preparo> THERMALIZATION PROCESS AT 337.37931288391223
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -79.797834727172841 1.1321914365862578 -80.930026163759095 3.7751263991297850E-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) -0.68972 -0.32697 0.41916
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force_rgl> df(natom) 1.16616 0.54416 -0.46439
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -79.7975160 -81.1964494 1.3989334 -79.7977457 1.7060 309.3862
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10.0000 -79.7977346 -81.0578919 1.2601574 -79.7978008 1.7060 312.6242
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15.0000 -79.7980490 -81.3055309 1.5074819 -79.7978206 1.7060 318.6640
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20.0000 -79.7977042 -81.0005877 1.2028835 -79.7978394 1.7060 307.6737
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25.0000 -79.7979299 -81.1842199 1.3862901 -79.7977751 1.7060 312.4471
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30.0000 -79.7983813 -81.1782129 1.3798316 -79.7977686 1.7060 309.4707
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35.0000 -79.7984909 -81.1375201 1.3390292 -79.7977321 1.7060 306.8734
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40.0000 -79.7977659 -81.0288391 1.2310733 -79.7977953 1.7060 313.0245
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45.0000 -79.7978676 -81.2020368 1.4041692 -79.7977910 1.7060 315.2095
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50.0000 -79.7976581 -80.9122351 1.1145769 -79.7978343 1.7060 303.3147
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55.0000 -82.3401026 -82.3401028 0.0000002 -82.2952028 1.4633 3.7478
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60.0000 -82.3401037 -82.3401037 0.0000000 -82.3401036 1.4589 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -82.340103726438500 2.7144186355366080E-008
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