70 lines
4.7 KiB
Plaintext
70 lines
4.7 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_72.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 = 72 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: 72 7200
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main_MD> Size of nv and nvoiz: 72 7200
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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 = 72
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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> 1.4550651437465787E-002 3.0916196720064525E-003 5.1211588536900540E-002 initial drift of cluster / NP1 for coalescence
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init> 0.28187349381750199 0.32831150228833433 0.31369633443742012 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.8004773519122246E-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) 1.00797 -2.91228 0.08372
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force_rgl> df(natom) 0.31341 3.30209 2.23934
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preparo> THERMALIZATION PROCESS AT 1246.9152753844824
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -162.08235626104090 9.4314144039020160 -171.51377066494291 6.1945225304951021E-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) 0.85982 -0.31162 -0.66984
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force_rgl> df(natom) -3.04393 -0.45835 -1.28472
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -162.0757324 -171.5154564 9.4397239 -162.0800081 2.9075 1015.5230
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10.0000 -162.0850035 -172.4229981 10.3379946 -162.0800854 2.9075 1033.2864
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15.0000 -162.0804564 -171.3921533 9.3116969 -162.0803991 2.9075 1074.5894
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20.0000 -162.0765524 -170.5925431 8.5159907 -162.0803352 2.9075 1066.4143
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25.0000 -162.0835317 -172.3733296 10.2897979 -162.0803462 2.9075 1029.7667
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30.0000 -162.0763231 -172.3017759 10.2254528 -162.0803173 2.9075 1048.1263
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35.0000 -162.0814258 -171.5127793 9.4313536 -162.0805417 2.9075 1050.5044
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40.0000 -162.0803963 -171.9897784 9.9093821 -162.0805206 2.9075 1081.4325
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45.0000 -162.0787036 -170.3200413 8.2413377 -162.0804207 2.9075 1037.1516
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50.0000 -162.0822701 -172.0478387 9.9655687 -162.0803352 2.9075 1049.9633
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55.0000 -184.8406438 -184.8423041 0.0016602 -183.5288368 1.6682 18.2844
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60.0000 -184.9888942 -185.0182302 0.0293360 -184.8775980 1.5902 0.3860
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65.0000 -185.7049946 -185.7050051 0.0000106 -185.5290630 1.5526 1.2222
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70.0000 -185.7051417 -185.7051419 0.0000002 -185.7051101 1.5424 0.0002
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75.0000 -185.7051483 -185.7051484 0.0000000 -185.7051463 1.5424 0.0000
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75.000000000000000 QUENCHING END FOR TPAR<TMIN -185.70514833889061 2.4671760861466512E-006
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