74 lines
5.1 KiB
Plaintext
74 lines
5.1 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_96.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 = 96 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: 96 9600
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main_MD> Size of nv and nvoiz: 96 9600
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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 = 96
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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> 3.5382370767391556E-002 -1.8017085235728796E-002 6.4190723181854523E-002 initial drift of cluster / NP1 for coalescence
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init> 0.30261932778062495 0.31662238242711888 0.29410707947303988 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.7005888301813099E-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) 0.32996 -2.25836 1.83072
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force_rgl> df(natom) 3.44225 -2.73426 4.98330
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preparo> THERMALIZATION PROCESS AT 1177.4246114379407
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -208.65119777689742 18.259020071404937 -226.91021784830235 7.4635681734820615E-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) 0.79333 -0.58258 1.07338
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force_rgl> df(natom) -0.73246 0.19810 2.37629
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -208.6343518 -225.4640246 16.8296727 -208.6343650 3.5565 1334.9425
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10.0000 -208.6349584 -225.2960843 16.6611260 -208.6343915 3.5565 1342.4127
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15.0000 -208.6409363 -227.1275468 18.4866105 -208.6343379 3.5565 1345.9011
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20.0000 -208.6290179 -223.4459631 14.8169452 -208.6340012 3.5565 1322.5107
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25.0000 -208.6325174 -223.6388779 15.0063605 -208.6339100 3.5565 1330.1405
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30.0000 -208.6323283 -225.3873715 16.7550432 -208.6340574 3.5565 1311.2873
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35.0000 -208.6342277 -225.2847862 16.6505584 -208.6340053 3.5565 1323.9972
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40.0000 -208.6394229 -225.8506312 17.2112083 -208.6340461 3.5565 1342.9233
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45.0000 -208.6371846 -225.6183221 16.9811375 -208.6341505 3.5565 1365.5064
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50.0000 -208.6317637 -225.2530781 16.6213143 -208.6338833 3.5565 1350.6458
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55.0000 -248.4090624 -248.4470399 0.0379775 -246.0059868 1.7740 24.8050
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60.0000 -249.1911382 -249.1934674 0.0023292 -248.9615156 1.6331 1.1495
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65.0000 -249.5288763 -249.5338919 0.0050156 -249.3708657 1.6135 0.4734
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70.0000 -250.0420046 -250.0752610 0.0332564 -249.7031951 1.5977 0.8213
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75.0000 -250.5002400 -250.5038673 0.0036273 -250.3790607 1.5654 0.6472
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80.0000 -250.6820614 -250.6872396 0.0051781 -250.5883936 1.5555 0.2478
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85.0000 -250.7227877 -250.7227887 0.0000010 -250.7174121 1.5493 0.0469
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90.0000 -250.7228105 -250.7228106 0.0000001 -250.7228055 1.5490 0.0000
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95.0000 -250.7228110 -250.7228110 0.0000000 -250.7228109 1.5490 0.0000
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95.000000000000000 QUENCHING END FOR TPAR<TMIN -250.72281098752319 5.0133639921322407E-008
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