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_29.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 = 29 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: 29 2900
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main_MD> Size of nv and nvoiz: 29 2900
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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 = 29
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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> -5.3177715855340792E-002 -2.5170412585248464E-002 0.10001584275203318 initial drift of cluster / NP1 for coalescence
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init> 0.29419290824521421 0.36939621434221409 0.25884578420628962 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8061583825721946E-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) -0.47958 -0.63424 -0.61912
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force_rgl> df(natom) 0.95599 -1.00438 -0.69121
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preparo> THERMALIZATION PROCESS AT 282.64113472095369
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -69.765533867099649 1.1760339033064817 -70.941567770406124 3.7573527084968608E-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) 0.10931 -0.43282 -0.29348
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force_rgl> df(natom) -0.27785 -2.30993 -1.08093
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -69.7647562 -70.7256194 0.9608631 -69.7651960 1.6723 291.0705
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10.0000 -69.7655250 -71.0049332 1.2394082 -69.7653006 1.6723 293.6823
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15.0000 -69.7653965 -70.9500072 1.1846106 -69.7652637 1.6723 293.6069
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20.0000 -69.7654726 -70.8891167 1.1236441 -69.7652930 1.6723 284.5630
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25.0000 -69.7660165 -70.9733291 1.2073126 -69.7651590 1.6723 275.9872
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30.0000 -69.7654857 -70.7563565 0.9908708 -69.7652769 1.6723 290.7191
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35.0000 -69.7648014 -70.7307967 0.9659953 -69.7652635 1.6723 290.7005
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40.0000 -69.7652264 -70.7819804 1.0167540 -69.7652422 1.6723 290.7332
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45.0000 -69.7658087 -71.0013980 1.2355893 -69.7652270 1.6723 292.1224
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50.0000 -69.7650245 -70.8521363 1.0871118 -69.7652336 1.6723 291.7401
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55.0000 -71.9388251 -71.9388253 0.0000002 -71.9120855 1.4448 3.0966
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60.0000 -71.9388262 -71.9388262 0.0000000 -71.9388261 1.4420 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -71.938826196258319 2.0038551026889297E-010
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