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_66.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 = 66 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: 66 6600
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main_MD> Size of nv and nvoiz: 66 6600
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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 = 66
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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> 5.1777472431009712E-002 -7.1369304422714247E-002 -0.11019040977632136 initial drift of cluster / NP1 for coalescence
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init> 0.35843941248138655 0.35669572395892579 0.32493222009548911 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9085614812365279E-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) -0.62316 -0.71523 0.02853
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force_rgl> df(natom) 1.11481 -1.26681 0.91920
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preparo> THERMALIZATION PROCESS AT 316.47226604831758
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -166.70457777053392 1.9205392024960926 -168.62511697303000 3.6576387125718745E-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) -0.80222 -0.12407 -1.29506
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force_rgl> df(natom) 1.64420 -0.06227 0.67925
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -166.7049530 -169.1992407 2.4942877 -166.7051238 1.7142 266.4456
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10.0000 -166.7059266 -169.1537608 2.4478342 -166.7051477 1.7142 265.2516
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15.0000 -166.7048206 -168.8890448 2.1842241 -166.7051307 1.7142 265.2929
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20.0000 -166.7046945 -168.8418088 2.1371143 -166.7051188 1.7142 265.6198
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25.0000 -166.7039521 -168.7388355 2.0348834 -166.7050593 1.7142 262.4213
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30.0000 -166.7056318 -169.0994447 2.3938129 -166.7051675 1.7141 262.2158
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35.0000 -166.7053341 -168.9496416 2.2443075 -166.7050582 1.7142 264.5963
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40.0000 -166.7051625 -168.9311989 2.2260363 -166.7051479 1.7142 265.5243
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45.0000 -166.7050812 -168.9672487 2.2621675 -166.7051957 1.7141 265.7224
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50.0000 -166.7049600 -168.8604081 2.1554481 -166.7051139 1.7142 265.7396
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55.0000 -171.3127057 -171.3127075 0.0000018 -171.2476401 1.4360 3.0679
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60.0000 -171.3127403 -171.3127404 0.0000000 -171.3127331 1.4320 0.0001
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65.0000 -171.3127407 -171.3127407 0.0000000 -171.3127406 1.4320 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -171.31274069293423 2.5580942050266172E-008
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