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_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> -0.11190825939676999 5.4146209933622159E-002 -2.7752229952503756E-002 initial drift of cluster / NP1 for coalescence
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init> 0.39332678006356536 0.34524832922138982 0.24627268433737615 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.8576758693137968E-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) -1.63612 0.41298 -0.21384
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force_rgl> df(natom) -0.68932 7.18842 -0.39251
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preparo> THERMALIZATION PROCESS AT 1292.2369401492297
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -34.095417119871577 2.9897786367640533 -37.085195756635628 5.7264781469226387E-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) 0.59110 2.64184 0.36571
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force_rgl> df(natom) 1.79244 2.06908 1.39258
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -34.0939206 -36.7875151 2.6935945 -34.0966328 2.4281 1325.0924
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10.0000 -34.0949442 -35.9745168 1.8795726 -34.0968038 2.4281 1290.0895
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15.0000 -34.0978335 -36.6053774 2.5075440 -34.0968968 2.4281 1274.4739
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20.0000 -34.0959070 -36.7343428 2.6384357 -34.0968346 2.4281 1308.6582
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25.0000 -34.0964957 -37.1437787 3.0472830 -34.0967377 2.4281 1288.2270
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30.0000 -34.0975181 -36.9646150 2.8670969 -34.0965671 2.4281 1243.6310
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35.0000 -34.0944490 -37.4523894 3.3579404 -34.0966306 2.4281 1217.2920
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40.0000 -34.0962700 -36.9994505 2.9031804 -34.0966141 2.4281 1286.0864
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45.0000 -34.0949405 -36.5013017 2.4063612 -34.0966404 2.4281 1254.3043
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50.0000 -34.0952449 -37.0281928 2.9329479 -34.0965713 2.4281 1236.1276
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55.0000 -40.6062915 -40.6080197 0.0017282 -40.1301477 1.5155 23.7337
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60.0000 -40.6147134 -40.6147134 0.0000000 -40.6143517 1.4423 0.0457
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65.0000 -40.6147134 -40.6147134 0.0000000 -40.6147134 1.4422 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -40.614713414346390 5.3902141118781698E-021
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