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_97.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 = 97 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: 97 9700
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main_MD> Size of nv and nvoiz: 97 9700
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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 = 97
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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> 0.13790123080550035 6.4700624354010625E-002 -5.2236995411045588E-002 initial drift of cluster / NP1 for coalescence
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init> 0.31613053680251119 0.32962506598113844 0.30083539636854012 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8346534378327240E-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) -3.97819 0.46756 -0.61820
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force_rgl> df(natom) 1.40134 0.73261 -0.38197
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preparo> THERMALIZATION PROCESS AT 292.70060212639470
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -248.22040962919303 3.6969861774178856 -251.91739580661093 3.7708641809043093E-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) 0.01546 -0.21208 0.96714
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force_rgl> df(natom) 1.55309 0.24092 0.66700
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -248.2210274 -251.7077312 3.4867038 -248.2223087 1.7966 300.8240
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10.0000 -248.2223285 -251.9845598 3.7622313 -248.2222894 1.7966 301.3281
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15.0000 -248.2233371 -252.3987980 4.1754609 -248.2222296 1.7966 300.9409
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20.0000 -248.2243020 -252.4981929 4.2738909 -248.2222769 1.7966 301.0618
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25.0000 -248.2242341 -251.9877217 3.7634876 -248.2222702 1.7966 300.0444
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30.0000 -248.2225587 -251.9469774 3.7244187 -248.2224465 1.7966 301.3894
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35.0000 -248.2228358 -252.2569577 4.0341219 -248.2223571 1.7966 301.6705
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40.0000 -248.2220782 -252.1262468 3.9041686 -248.2222552 1.7966 300.7833
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45.0000 -248.2209989 -251.6259264 3.4049275 -248.2223075 1.7966 301.2161
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50.0000 -248.2228066 -252.1382480 3.9154414 -248.2222540 1.7966 300.4371
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55.0000 -255.9935390 -255.9935390 0.0000000 -255.9065971 1.4326 3.2095
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60.0000 -255.9935390 -255.9935390 0.0000000 -255.9935390 1.4285 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -255.99353898079949 1.0599760907030023E-017
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