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_90.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 = 90 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: 90 9000
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main_MD> Size of nv and nvoiz: 90 9000
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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 = 90
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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> 0.11357311021130351 -5.0915796824253491E-002 -0.10861576763885571 initial drift of cluster / NP1 for coalescence
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init> 0.33420790393326399 0.35280369012626461 0.34209653159807052 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8811862729788730E-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) 0.91537 0.91601 -0.12844
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force_rgl> df(natom) 0.01153 0.18519 -1.96908
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preparo> THERMALIZATION PROCESS AT 307.03003855911214
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -228.88794724542035 3.8361816460483800 -232.72412889146872 3.8371014793421078E-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) -1.68309 -1.67733 -2.01940
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force_rgl> df(natom) -1.38695 -2.25115 -0.98764
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -228.8890856 -232.9830794 4.0939938 -228.8887565 1.8230 349.2043
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10.0000 -228.8901572 -233.0836470 4.1934898 -228.8887879 1.8230 348.5034
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15.0000 -228.8892814 -233.1103841 4.2211026 -228.8887364 1.8230 348.4521
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20.0000 -228.8897819 -233.2212638 4.3314818 -228.8888277 1.8230 348.1161
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25.0000 -228.8892978 -232.8203369 3.9310391 -228.8886576 1.8230 345.8237
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30.0000 -228.8879361 -232.8179191 3.9299830 -228.8887270 1.8230 349.2662
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35.0000 -228.8881766 -232.6745928 3.7864162 -228.8886989 1.8230 347.4447
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40.0000 -228.8900776 -233.1205068 4.2304292 -228.8886696 1.8230 348.4875
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45.0000 -228.8896271 -232.8292915 3.9396644 -228.8887048 1.8230 348.6911
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50.0000 -228.8895894 -233.0386337 4.1490443 -228.8887769 1.8230 349.0532
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55.0000 -237.0658758 -237.0658758 0.0000000 -236.9762900 1.4203 3.4924
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60.0000 -237.0658758 -237.0658758 0.0000000 -237.0658758 1.4158 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -237.06587579598084 1.6337033337474453E-014
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