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_53.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 = 53 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: 53 5300
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main_MD> Size of nv and nvoiz: 53 5300
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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 = 53
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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> -1.4940002230070979E-002 -3.0115491745969093E-002 -2.5081484578926450E-002 initial drift of cluster / NP1 for coalescence
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init> 0.28680675883517637 0.29824306311865079 0.29923963897384653 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6314128458628044E-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) 1.19545 -2.26061 -4.03883
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force_rgl> df(natom) 1.33413 2.23307 2.16054
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preparo> THERMALIZATION PROCESS AT 1142.2738894060869
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -113.69791974500903 7.0104186631402152 -120.70833840814925 6.5147993113020338E-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) -1.52110 -0.48767 -0.80057
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force_rgl> df(natom) 1.93516 -1.30115 1.61426
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -113.7025502 -121.2416907 7.5391405 -113.7050069 3.0224 1261.0766
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10.0000 -113.6968001 -121.5770958 7.8802958 -113.7049080 3.0224 1244.9054
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15.0000 -113.7047399 -121.4425107 7.7377708 -113.7046684 3.0224 1207.8211
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20.0000 -113.7105491 -123.8453963 10.1348472 -113.7044152 3.0224 1197.3364
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25.0000 -113.7083317 -122.3595940 8.6512623 -113.7044178 3.0224 1210.0430
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30.0000 -113.7050974 -122.6344083 8.9293109 -113.7047620 3.0224 1254.0860
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35.0000 -113.7084462 -123.3465785 9.6381323 -113.7046723 3.0224 1238.5842
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40.0000 -113.7043884 -122.3331924 8.6288041 -113.7048350 3.0224 1208.0556
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45.0000 -113.7000906 -121.1953840 7.4952934 -113.7045527 3.0224 1197.7149
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50.0000 -113.7008526 -122.2197648 8.5189122 -113.7045299 3.0224 1211.1059
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55.0000 -133.4691562 -133.4822362 0.0130800 -132.6474283 1.6799 20.8771
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60.0000 -133.9211566 -133.9211856 0.0000290 -133.8027417 1.5980 1.1462
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65.0000 -133.9980486 -133.9980602 0.0000116 -133.9499055 1.5876 0.2826
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70.0000 -133.9981394 -133.9981394 0.0000000 -133.9981306 1.5842 0.0002
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75.0000 -133.9981394 -133.9981394 0.0000000 -133.9981394 1.5842 0.0000
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75.000000000000000 QUENCHING END FOR TPAR<TMIN -133.99813940264585 1.6846003367934061E-011
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