69 lines
4.6 KiB
Plaintext
69 lines
4.6 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_50.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 = 50 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: 50 5000
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main_MD> Size of nv and nvoiz: 50 5000
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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 = 50
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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> -1.6746445176453052E-002 -1.3762513847561593E-002 -3.0116923771707604E-002 initial drift of cluster / NP1 for coalescence
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init> 0.29420503019215677 0.30950185578472783 0.29129162074774462 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.5963259085648441E-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) 3.48999 0.50080 0.10731
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force_rgl> df(natom) 1.22661 0.33323 -0.20367
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preparo> THERMALIZATION PROCESS AT 1122.2470827358504
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -108.49821100666216 6.5261990261850045 -115.02441003284716 6.1888795896470900E-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) -0.26067 -0.15711 0.13867
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force_rgl> df(natom) -2.41294 -1.91765 -0.40725
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -108.5043506 -117.7681301 9.2637795 -108.5025300 2.8734 1159.4853
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10.0000 -108.5001472 -116.3589810 7.8588338 -108.5031515 2.8733 1210.1834
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15.0000 -108.5020176 -117.4264754 8.9244578 -108.5028437 2.8733 1184.2404
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20.0000 -108.4939676 -114.1152695 5.6213019 -108.5024214 2.8734 1146.2066
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25.0000 -108.5017269 -116.1004284 7.5987014 -108.5026575 2.8733 1150.5536
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30.0000 -108.5038275 -116.8723709 8.3685434 -108.5025158 2.8734 1157.0213
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35.0000 -108.5031772 -116.7364650 8.2332878 -108.5031452 2.8733 1192.7022
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40.0000 -108.5023853 -115.4658447 6.9634594 -108.5025019 2.8734 1128.8483
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45.0000 -108.5066255 -116.2647739 7.7581484 -108.5027931 2.8733 1183.8710
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50.0000 -108.5046615 -115.1071075 6.6024461 -108.5031928 2.8733 1201.3959
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55.0000 -126.8857656 -126.8952007 0.0094351 -125.7534181 1.6023 23.5805
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60.0000 -126.9734848 -126.9736578 0.0001730 -126.9404184 1.5148 0.2285
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65.0000 -126.9751258 -126.9751259 0.0000002 -126.9749244 1.5123 0.0034
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70.0000 -126.9751282 -126.9751282 0.0000000 -126.9751278 1.5123 0.0000
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70.000000000000000 QUENCHING END FOR TPAR<TMIN -126.97512818374912 6.1195665591986592E-008
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