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_17.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 = 17 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: 17 1700
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main_MD> Size of nv and nvoiz: 17 1700
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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 = 17
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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> 5.7776484638721280E-002 -5.5290648405296017E-002 -0.26734582895990860 initial drift of cluster / NP1 for coalescence
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init> 0.53232986747137689 0.41082468774938780 0.29837621094801553 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9325694876414013E-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) -3.20434 0.52251 -1.74105
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force_rgl> df(natom) 0.77891 0.46725 0.22043
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preparo> THERMALIZATION PROCESS AT 324.16794503135486
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -38.635844919614058 0.83979309460461748 -39.475638014218674 4.0976339217875280E-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) -0.47971 0.75508 0.86014
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force_rgl> df(natom) 0.42882 1.56187 2.76130
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -38.6360009 -39.4256109 0.7896101 -38.6359857 1.7415 429.4202
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10.0000 -38.6358891 -39.4726120 0.8367229 -38.6359176 1.7415 417.6499
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15.0000 -38.6357347 -39.4087546 0.7730199 -38.6359568 1.7415 413.6578
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20.0000 -38.6344229 -39.2438893 0.6094664 -38.6359225 1.7415 416.8123
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25.0000 -38.6357733 -39.3457174 0.7099441 -38.6359963 1.7415 428.9125
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30.0000 -38.6370145 -39.6079899 0.9709753 -38.6359605 1.7415 425.7160
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35.0000 -38.6346597 -39.3829239 0.7482642 -38.6360349 1.7415 440.8798
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40.0000 -38.6363060 -39.5118635 0.8755575 -38.6359077 1.7415 428.5346
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45.0000 -38.6362826 -39.4975411 0.8612585 -38.6359650 1.7415 425.0212
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50.0000 -38.6370992 -39.8021747 1.1650756 -38.6359364 1.7415 424.6713
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55.0000 -40.6147129 -40.6147130 0.0000001 -40.5535155 1.4515 4.5566
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60.0000 -40.6147134 -40.6147134 0.0000000 -40.6147134 1.4422 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -40.614713414346404 2.0954930157079686E-015
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