71 lines
4.8 KiB
Plaintext
71 lines
4.8 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_34.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 = 34 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: 34 3400
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main_MD> Size of nv and nvoiz: 34 3400
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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 = 34
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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> -3.8682634987154491E-002 -2.0107581895197183E-002 2.4796677051977203E-002 initial drift of cluster / NP1 for coalescence
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init> 0.30579982247184850 0.32076016649259592 0.26871608419722987 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9826214604611123E-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) 0.08518 1.22424 0.54137
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force_rgl> df(natom) -0.72549 -2.61032 -0.73818
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preparo> THERMALIZATION PROCESS AT 341.72218202713748
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -81.524649328216668 2.0319580927580234 -83.556607420974686 3.9421964621023025E-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) 0.36625 1.35569 1.72283
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force_rgl> df(natom) 1.43649 1.94015 1.46968
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -81.5235033 -83.2352500 1.7117468 -81.5236202 1.7891 407.1467
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10.0000 -81.5245645 -83.6418367 2.1172721 -81.5235667 1.7891 403.9032
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15.0000 -81.5236505 -83.2355276 1.7118770 -81.5235310 1.7891 400.2281
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20.0000 -81.5231664 -83.2772627 1.7540963 -81.5235076 1.7891 392.5972
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25.0000 -81.5232261 -83.2822563 1.7590301 -81.5235106 1.7891 390.2232
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30.0000 -81.5235377 -83.3427001 1.8191624 -81.5235024 1.7891 395.2352
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35.0000 -81.5235292 -83.1424800 1.6189508 -81.5235674 1.7891 399.7386
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40.0000 -81.5235476 -83.4913757 1.9678281 -81.5236093 1.7891 404.8589
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45.0000 -81.5235392 -83.3452010 1.8216618 -81.5236082 1.7891 402.6742
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50.0000 -81.5232987 -83.0918387 1.5685400 -81.5235792 1.7891 405.9008
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55.0000 -85.1651796 -85.1651870 0.0000074 -85.0904784 1.4492 5.2563
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60.0000 -85.1655378 -85.1655393 0.0000015 -85.1654185 1.4421 0.0019
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65.0000 -85.1655898 -85.1655899 0.0000001 -85.1655693 1.4420 0.0003
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70.0000 -85.1656002 -85.1656002 0.0000001 -85.1655962 1.4420 0.0001
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75.0000 -85.1656025 -85.1656026 0.0000000 -85.1656017 1.4420 0.0000
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80.0000 -85.1656030 -85.1656030 0.0000000 -85.1656028 1.4420 0.0000
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80.000000000000000 QUENCHING END FOR TPAR<TMIN -85.165602962067410 8.1241508872132462E-007
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