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_15.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 = 15 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: 15 1500
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main_MD> Size of nv and nvoiz: 15 1500
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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 = 15
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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> -7.5785882040807925E-002 -1.4262039234125249E-002 1.0435243071424813E-002 initial drift of cluster / NP1 for coalescence
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init> 0.42391295112178012 0.34998943893770451 0.25916945264386038 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.7772065071117030E-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) 0.40331 -1.01379 0.64752
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force_rgl> df(natom) -0.87755 -1.66316 0.04201
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preparo> THERMALIZATION PROCESS AT 274.63930893445740
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -34.530677622489534 0.43505911392531871 -34.965736736414854 3.8368180290803105E-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) -0.88293 -3.22380 -2.52687
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force_rgl> df(natom) 0.41405 0.99108 1.21142
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -34.5312056 -34.9567425 0.4255369 -34.5312414 1.5979 268.3815
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10.0000 -34.5311040 -35.0769802 0.5458762 -34.5312565 1.5979 257.8213
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15.0000 -34.5312150 -34.9848631 0.4536481 -34.5312387 1.5979 252.9449
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20.0000 -34.5310363 -34.9878162 0.4567800 -34.5312469 1.5979 251.8863
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25.0000 -34.5311602 -35.1176231 0.5864628 -34.5312281 1.5979 253.2718
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30.0000 -34.5309765 -34.9682768 0.4373004 -34.5312679 1.5979 257.3923
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35.0000 -34.5312350 -35.0360978 0.5048628 -34.5312040 1.5979 255.6140
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40.0000 -34.5313444 -35.0365750 0.5052306 -34.5312093 1.5979 258.8399
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45.0000 -34.5311461 -35.0524391 0.5212931 -34.5311933 1.5979 254.1094
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50.0000 -34.5312026 -35.0859360 0.5547334 -34.5312214 1.5979 259.8620
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55.0000 -35.4915535 -35.4915535 0.0000000 -35.4791315 1.4421 2.4271
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60.0000 -35.4915535 -35.4915535 0.0000000 -35.4915535 1.4400 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -35.491553500953017 2.6052830727822200E-015
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