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_62.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 = 62 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: 62 6200
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main_MD> Size of nv and nvoiz: 62 6200
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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 = 62
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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> 0.17042904027271763 2.9785399735109810E-002 -9.9893626531174201E-002 initial drift of cluster / NP1 for coalescence
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init> 0.31251584003103133 0.33230843709418267 0.26533441683285325 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8502944150906549E-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) -0.02949 0.16558 -0.00807
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force_rgl> df(natom) -1.64222 0.48939 0.23920
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preparo> THERMALIZATION PROCESS AT 296.54701756747880
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -155.20382581441748 2.6065553121211265 -157.81038112653860 3.7776958682879944E-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) 0.69537 0.92354 0.21690
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force_rgl> df(natom) -1.32486 -1.26826 -1.57980
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -155.2056526 -158.0749630 2.8693105 -155.2051648 1.7680 331.3407
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10.0000 -155.2047397 -157.7685274 2.5637877 -155.2050810 1.7680 330.1322
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15.0000 -155.2051606 -157.7218466 2.5166860 -155.2051356 1.7680 329.8084
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20.0000 -155.2042015 -157.6358607 2.4316592 -155.2051144 1.7680 329.0904
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25.0000 -155.2049554 -157.7044687 2.4995133 -155.2051452 1.7680 330.7918
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30.0000 -155.2046563 -157.7233276 2.5186714 -155.2052136 1.7680 330.9319
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35.0000 -155.2055096 -157.8090140 2.6035044 -155.2051382 1.7680 329.4800
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40.0000 -155.2057092 -158.0543142 2.8486050 -155.2049543 1.7680 320.5682
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45.0000 -155.2042179 -157.7274891 2.5232713 -155.2049914 1.7680 329.6550
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50.0000 -155.2045636 -157.7847762 2.5802126 -155.2050847 1.7680 329.6906
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55.0000 -160.5672882 -160.5672882 0.0000000 -160.4929927 1.4304 4.0371
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60.0000 -160.5672883 -160.5672883 0.0000000 -160.5672883 1.4257 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -160.56728825712594 8.0674865717981765E-013
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