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_71.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 = 71 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: 71 7100
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main_MD> Size of nv and nvoiz: 71 7100
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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 = 71
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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> 2.0260592748902968E-002 -1.0154090704947700E-002 5.4456004244491818E-002 initial drift of cluster / NP1 for coalescence
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init> 0.28349609608203491 0.32030329123027634 0.31735670387250925 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.7411672408700028E-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) 1.40109 1.01271 0.84815
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force_rgl> df(natom) -1.58859 -2.53285 -3.46110
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preparo> THERMALIZATION PROCESS AT 262.69773856478298
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -179.36422116279289 2.8777440265219796 -182.24196518931487 3.7238366957317333E-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) 0.47569 1.26728 0.86517
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force_rgl> df(natom) -0.02597 -0.35722 0.62653
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -179.3627335 -181.8611065 2.4983731 -179.3632257 1.7547 284.3343
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10.0000 -179.3633327 -181.9171857 2.5538530 -179.3633052 1.7547 286.0190
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15.0000 -179.3646084 -182.0879566 2.7233482 -179.3632388 1.7547 283.5854
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20.0000 -179.3631105 -181.9643566 2.6012461 -179.3632163 1.7547 285.6022
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25.0000 -179.3632541 -181.9080287 2.5447747 -179.3632653 1.7547 284.9878
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30.0000 -179.3629971 -182.2730843 2.9100872 -179.3632424 1.7547 286.1993
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35.0000 -179.3618686 -181.6122386 2.2503701 -179.3631720 1.7547 284.5984
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40.0000 -179.3630625 -181.8867352 2.5236727 -179.3631889 1.7547 282.8477
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45.0000 -179.3631423 -182.1462528 2.7831105 -179.3632709 1.7547 285.5369
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50.0000 -179.3628787 -181.8763325 2.5134538 -179.3633210 1.7547 284.1904
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55.0000 -184.7279382 -184.7285600 0.0006218 -184.6277605 1.4477 3.4096
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60.0000 -184.7314312 -184.7314313 0.0000002 -184.7309850 1.4416 0.0051
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65.0000 -184.7314325 -184.7314325 0.0000000 -184.7314323 1.4416 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -184.73143252653421 6.3357527248953755E-009
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