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_51.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 = 51 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: 51 5100
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main_MD> Size of nv and nvoiz: 51 5100
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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 = 51
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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> -5.1592772156972303E-003 -1.8086431602181052E-002 -4.2972518141967654E-002 initial drift of cluster / NP1 for coalescence
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init> 0.29514942717749582 0.30436800518324736 0.29384333567155924 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) -1.61710 1.45360 1.55604
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force_rgl> df(natom) 2.49259 2.22436 -0.26578
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preparo> THERMALIZATION PROCESS AT 300.93732063543354
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -127.08850006370437 2.0385619278034088 -129.12706199150779 3.6573596432630577E-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) -0.63257 -1.06550 -0.81657
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force_rgl> df(natom) 1.07641 0.60614 0.96935
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -127.0882449 -129.1111295 2.0228846 -127.0881119 1.6987 298.8410
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10.0000 -127.0884466 -129.0113609 1.9229143 -127.0880889 1.6987 298.0424
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15.0000 -127.0876834 -129.0869127 1.9992293 -127.0880884 1.6987 298.2787
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20.0000 -127.0878840 -129.0566827 1.9687987 -127.0880514 1.6987 299.1262
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25.0000 -127.0885194 -129.1799171 2.0913977 -127.0880731 1.6987 294.1711
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30.0000 -127.0880059 -129.0109826 1.9229768 -127.0881477 1.6987 298.4284
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35.0000 -127.0875911 -128.7777452 1.6901541 -127.0881109 1.6987 299.5492
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40.0000 -127.0886076 -129.1952025 2.1065950 -127.0881726 1.6987 299.0298
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45.0000 -127.0883733 -129.1225505 2.0341772 -127.0881937 1.6987 298.5761
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50.0000 -127.0872842 -128.7038280 1.6165438 -127.0881768 1.6987 299.4282
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55.0000 -130.9092188 -130.9092188 0.0000000 -130.8547773 1.4249 3.5498
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60.0000 -130.9092188 -130.9092188 0.0000000 -130.9092188 1.4209 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -130.90921883857484 6.2966014950601385E-018
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