69 lines
4.6 KiB
Plaintext
69 lines
4.6 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_33.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 = 33 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: 33 3300
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main_MD> Size of nv and nvoiz: 33 3300
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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 = 33
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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> -1.7652015325798059E-002 -2.4067351400447239E-002 3.7609904596338679E-002 initial drift of cluster / NP1 for coalescence
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init> 0.30002872700529287 0.32994705920364603 0.27127691663604836 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.7099219820287007E-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) 0.43631 -4.18698 0.12350
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force_rgl> df(natom) -1.15571 -2.21407 -1.51592
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preparo> THERMALIZATION PROCESS AT 1195.3439156777160
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -70.745200114163737 4.0113844963916669 -74.756584610555407 5.7124156371767432E-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) -0.43285 1.92748 -0.88035
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force_rgl> df(natom) -3.27675 0.49358 -2.01564
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -70.7450605 -75.6405167 4.8954562 -70.7468302 2.5858 1160.6092
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10.0000 -70.7434716 -75.0599779 4.3165063 -70.7468080 2.5858 1152.5047
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15.0000 -70.7465795 -75.4952123 4.7486327 -70.7468729 2.5858 1133.7441
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20.0000 -70.7490312 -76.1645549 5.4155237 -70.7468949 2.5858 1170.1703
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25.0000 -70.7474461 -75.3374776 4.5900314 -70.7467931 2.5858 1143.3449
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30.0000 -70.7482286 -76.0338165 5.2855878 -70.7469382 2.5858 1135.1704
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35.0000 -70.7458756 -75.9276786 5.1818029 -70.7466803 2.5858 1103.7051
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40.0000 -70.7475766 -74.9962479 4.2486713 -70.7468098 2.5858 1129.0128
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45.0000 -70.7514980 -76.3003925 5.5488945 -70.7469964 2.5858 1158.8089
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50.0000 -70.7445030 -75.9513450 5.2068420 -70.7470267 2.5858 1183.9773
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55.0000 -81.5488788 -81.5494921 0.0006133 -81.0847380 1.5810 17.1794
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60.0000 -81.7616296 -81.7617939 0.0001643 -81.6322513 1.5277 0.9651
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65.0000 -81.7623297 -81.7623297 0.0000000 -81.7622867 1.5151 0.0017
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70.0000 -81.7623298 -81.7623298 0.0000000 -81.7623298 1.5151 0.0000
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70.000000000000000 QUENCHING END FOR TPAR<TMIN -81.762329821282236 1.4899711894407851E-009
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