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_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> 0.13824429828339152 -8.5013247008980816E-002 -0.22435775110648934 initial drift of cluster / NP1 for coalescence
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init> 0.40971045321943866 0.31606436152233530 0.25569879751946994 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9055392125450796E-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) 0.90678 1.06553 0.74861
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force_rgl> df(natom) 0.45761 -0.39612 0.29293
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preparo> THERMALIZATION PROCESS AT 314.32634765762731
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -80.417127610072825 1.0661233971400943 -81.483251007212914 3.6541968671428881E-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) -0.47782 0.97011 0.92127
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force_rgl> df(natom) -0.98354 -0.49598 -1.07201
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -80.4169700 -81.5422034 1.1252334 -80.4163111 1.6459 247.7153
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10.0000 -80.4167830 -81.4929891 1.0762060 -80.4163147 1.6459 250.0310
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15.0000 -80.4160441 -81.5353656 1.1193215 -80.4163663 1.6459 249.9620
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20.0000 -80.4160636 -81.4395310 1.0234674 -80.4163463 1.6459 245.5824
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25.0000 -80.4165883 -81.4400789 1.0234907 -80.4163421 1.6459 247.9113
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30.0000 -80.4167195 -81.5917674 1.1750479 -80.4163478 1.6459 248.0463
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35.0000 -80.4163168 -81.5016679 1.0853511 -80.4162812 1.6459 247.6966
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40.0000 -80.4167072 -81.5254824 1.1087752 -80.4163513 1.6459 251.4165
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45.0000 -80.4163568 -81.3211139 0.9047571 -80.4163091 1.6459 249.7133
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50.0000 -80.4159716 -81.3827831 0.9668115 -80.4162900 1.6459 249.6585
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55.0000 -82.5514067 -82.5514097 0.0000030 -82.5217407 1.4413 2.9166
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60.0000 -82.5514695 -82.5514695 0.0000000 -82.5514582 1.4384 0.0002
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65.0000 -82.5514696 -82.5514696 0.0000000 -82.5514696 1.4384 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -82.551469598386632 1.4669403423569395E-009
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