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_65.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 = 65 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: 65 6500
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main_MD> Size of nv and nvoiz: 65 6500
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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 = 65
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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> 0.17048160391414616 4.4228713085992410E-002 -0.10016846100874582 initial drift of cluster / NP1 for coalescence
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init> 0.31683257473077708 0.33482852524756712 0.26262062753228271 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9474241988141118E-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) 1.30302 -0.80747 0.23371
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force_rgl> df(natom) -2.59275 1.25269 -0.03794
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preparo> THERMALIZATION PROCESS AT 330.55536065913600
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -162.93415873376932 2.9741349894955516 -165.90829372326488 3.7971862777069586E-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) 3.56708 4.19746 4.59120
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force_rgl> df(natom) -0.32816 0.05226 -0.09308
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -162.9348928 -165.8341984 2.8993055 -162.9340202 1.7825 335.2387
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10.0000 -162.9342512 -165.7414591 2.8072078 -162.9339530 1.7825 331.7228
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15.0000 -162.9321343 -165.3143626 2.3822283 -162.9339692 1.7825 334.6702
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20.0000 -162.9338959 -165.7542797 2.8203838 -162.9338617 1.7825 334.7463
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25.0000 -162.9338383 -165.6622129 2.7283746 -162.9339750 1.7825 334.4353
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30.0000 -162.9341629 -166.2196603 3.2854974 -162.9339098 1.7825 335.2592
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35.0000 -162.9345626 -165.9749709 3.0404083 -162.9339183 1.7825 334.0768
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40.0000 -162.9345693 -165.9440985 3.0095292 -162.9338988 1.7825 331.1201
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45.0000 -162.9340475 -165.3981760 2.4641284 -162.9339677 1.7825 332.4564
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50.0000 -162.9328749 -165.3403992 2.4075244 -162.9340102 1.7825 335.1361
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55.0000 -168.6985101 -168.6985101 0.0000000 -168.5953013 1.4323 4.4805
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60.0000 -168.6985104 -168.6985104 0.0000000 -168.6985104 1.4259 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -168.69851043966310 8.6850451492002774E-011
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