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_97.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 = 97 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: 97 9700
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main_MD> Size of nv and nvoiz: 97 9700
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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 = 97
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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> 7.8564899104816843E-002 -1.5254919814901079E-002 -8.8004010808630712E-002 initial drift of cluster / NP1 for coalescence
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init> 0.33905931781167048 0.35280736156351455 0.34460501695644274 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8842476033571040E-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) -1.00836 -1.19367 1.62263
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force_rgl> df(natom) -1.17088 0.38648 0.56376
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preparo> THERMALIZATION PROCESS AT 307.58862852909544
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -246.99072582905785 4.6515337679355078 -251.64225959699337 3.8881647445496414E-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) -0.16712 -0.38923 0.43884
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force_rgl> df(natom) 0.42476 -0.14998 0.85872
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -246.9911516 -251.5763742 4.5852225 -246.9907502 1.8549 352.3422
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10.0000 -246.9907459 -251.0398774 4.0491316 -246.9905946 1.8549 350.9805
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15.0000 -246.9914053 -251.5030033 4.5115980 -246.9905657 1.8549 351.2175
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20.0000 -246.9904020 -250.8223807 3.8319787 -246.9907489 1.8549 351.0289
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25.0000 -246.9910563 -251.4227718 4.4317155 -246.9906426 1.8549 352.0831
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30.0000 -246.9895050 -251.3539929 4.3644879 -246.9906362 1.8549 352.1571
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35.0000 -246.9921280 -251.6672546 4.6751266 -246.9906329 1.8549 351.9871
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40.0000 -246.9892439 -251.1610644 4.1718205 -246.9907450 1.8549 351.6943
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45.0000 -246.9921509 -251.6701543 4.6780035 -246.9906060 1.8549 351.1115
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50.0000 -246.9902914 -251.1815349 4.1912435 -246.9908365 1.8549 352.1725
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55.0000 -256.0900724 -256.0900724 0.0000000 -255.9648053 1.4298 4.0797
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60.0000 -256.0900724 -256.0900724 0.0000000 -256.0900724 1.4239 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -256.09007236168696 1.0819056796303817E-017
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