67 lines
4.4 KiB
Plaintext
67 lines
4.4 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_55.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 = 55 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: 55 5500
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main_MD> Size of nv and nvoiz: 55 5500
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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 = 55
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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> 0.17360185607051037 7.6367816392796842E-002 -0.10302275578301499 initial drift of cluster / NP1 for coalescence
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init> 0.32436222945668236 0.32810190917016085 0.28141299377379403 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9414959530993337E-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) 1.34003 1.06114 -0.34830
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force_rgl> df(natom) 0.01066 -1.15709 -1.82657
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preparo> THERMALIZATION PROCESS AT 326.32603816849809
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -137.47572119126724 2.7939264739070331 -140.26964766517426 3.6707649905031841E-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) -0.32558 -0.03636 0.04572
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force_rgl> df(natom) 1.25150 1.10395 1.01797
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -137.4740239 -139.7691770 2.2951531 -137.4750810 1.7131 343.7248
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10.0000 -137.4754618 -139.9691040 2.4936422 -137.4750487 1.7131 343.6395
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15.0000 -137.4744496 -139.9209531 2.4465035 -137.4750181 1.7131 343.6762
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20.0000 -137.4752961 -140.0908797 2.6155835 -137.4751531 1.7130 345.5145
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25.0000 -137.4750951 -139.9626155 2.4875205 -137.4750930 1.7131 343.7438
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30.0000 -137.4747271 -139.9532436 2.4785165 -137.4750302 1.7131 343.8428
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35.0000 -137.4757535 -140.2179095 2.7421561 -137.4750537 1.7131 343.7416
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40.0000 -137.4759152 -140.1066033 2.6306881 -137.4751334 1.7130 344.2828
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45.0000 -137.4754538 -140.0303961 2.5549424 -137.4751047 1.7130 343.9076
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50.0000 -137.4745750 -140.0396092 2.5650342 -137.4750085 1.7131 342.6885
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55.0000 -142.3655715 -142.3655715 0.0000000 -142.3121738 1.3786 3.6677
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60.0000 -142.3655715 -142.3655715 0.0000000 -142.3655715 1.3749 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -142.36557149336750 9.7183996186604153E-025
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