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_18.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 = 18 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: 18 1800
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main_MD> Size of nv and nvoiz: 18 1800
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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 = 18
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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> -6.8845524145188283E-002 1.5802041308417988E-002 2.2150258155001268E-002 initial drift of cluster / NP1 for coalescence
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init> 0.40300007812716898 0.35106254603535580 0.27492525996928968 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6393399734926703E-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) 2.15187 -2.90366 0.12007
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force_rgl> df(natom) -2.97012 3.32002 1.08056
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preparo> THERMALIZATION PROCESS AT 1148.2007479376628
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -35.903866453775478 2.4773449279442255 -38.381211381719702 5.9501423681766297E-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) -0.76169 -3.03184 -2.11256
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force_rgl> df(natom) 2.44234 2.55261 1.05907
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -35.9051688 -39.5151725 3.6100038 -35.9044436 2.5036 1196.3016
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10.0000 -35.9045427 -38.6587380 2.7541953 -35.9045736 2.5036 1268.6822
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15.0000 -35.9052097 -38.7842916 2.8790819 -35.9046473 2.5036 1255.7356
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20.0000 -35.9012725 -38.1792506 2.2779781 -35.9044586 2.5036 1220.7250
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25.0000 -35.9019172 -38.0600216 2.1581045 -35.9043960 2.5036 1169.3436
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30.0000 -35.9066331 -39.3886106 3.4819775 -35.9044462 2.5036 1252.7546
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35.0000 -35.9047266 -39.2100113 3.3052847 -35.9044588 2.5036 1179.6409
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40.0000 -35.9024567 -38.9438632 3.0414066 -35.9044898 2.5036 1210.3616
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45.0000 -35.9046695 -38.5793178 2.6746483 -35.9047314 2.5036 1282.7584
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50.0000 -35.9018827 -38.1119873 2.2101046 -35.9044586 2.5036 1218.9393
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55.0000 -42.6309678 -42.6309679 0.0000001 -42.1285664 1.5974 27.0900
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60.0000 -42.6309685 -42.6309685 0.0000000 -42.6309685 1.5243 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -42.630968497984604 1.2891534091380552E-013
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