68 lines
4.5 KiB
Plaintext
68 lines
4.5 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_22.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 = 22 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: 22 2200
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main_MD> Size of nv and nvoiz: 22 2200
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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 = 22
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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> -5.3557572274387670E-002 -1.5163501835371174E-002 1.1571842686035051E-002 initial drift of cluster / NP1 for coalescence
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init> 0.35115291440564217 0.37729687927625960 0.26943913367529954 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6155064494436903E-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) 2.95164 0.48320 2.46537
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force_rgl> df(natom) 3.23921 1.79217 0.10156
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preparo> THERMALIZATION PROCESS AT 1131.6259344896650
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -43.762484151434442 4.9442506464414651 -48.706734797875910 6.1585937208099477E-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) 1.59206 -0.19428 0.35765
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force_rgl> df(natom) 2.35020 0.96961 -0.74678
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -43.7586104 -47.7960605 4.0374501 -43.7568477 2.6929 1318.7969
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10.0000 -43.7579312 -47.7641933 4.0062621 -43.7569675 2.6929 1316.6011
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15.0000 -43.7598573 -47.8508199 4.0909626 -43.7568026 2.6929 1264.2816
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20.0000 -43.7590851 -48.0567979 4.2977128 -43.7569826 2.6929 1310.1485
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25.0000 -43.7547884 -47.6544770 3.8996886 -43.7570163 2.6929 1355.5225
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30.0000 -43.7546460 -46.9207179 3.1660719 -43.7567478 2.6929 1310.2331
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35.0000 -43.7577465 -47.7379420 3.9801955 -43.7569683 2.6929 1291.5361
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40.0000 -43.7586449 -47.3453371 3.5866921 -43.7569502 2.6929 1353.3032
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45.0000 -43.7564874 -46.9660178 3.2095304 -43.7568996 2.6929 1323.6252
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50.0000 -43.7565039 -47.1342055 3.3777016 -43.7570104 2.6929 1277.6168
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55.0000 -52.1707472 -52.1707798 0.0000326 -51.7490057 1.6750 22.6734
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60.0000 -52.1709523 -52.1709523 0.0000000 -52.1709368 1.6212 0.0013
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65.0000 -52.1709523 -52.1709523 0.0000000 -52.1709523 1.6212 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -52.170952340292473 1.6267762027023988E-014
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