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_64.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 = 64 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: 64 6400
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main_MD> Size of nv and nvoiz: 64 6400
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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 = 64
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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> 2.5570822838950846E-002 -0.10174842977675524 -9.7693817691457241E-002 initial drift of cluster / NP1 for coalescence
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init> 0.34682186165687273 0.33738440180930424 0.32930228357516267 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9115789716285898E-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) 0.07020 -0.19430 -0.57456
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force_rgl> df(natom) -0.24795 3.21703 1.95681
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preparo> THERMALIZATION PROCESS AT 317.02845092617247
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -161.15428810047396 2.4945067128592164 -163.64879481333318 3.6927392978656576E-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) 0.92230 0.94057 0.45367
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force_rgl> df(natom) 1.92120 3.41005 1.50396
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -161.1528041 -163.2534133 2.1006092 -161.1536215 1.7279 296.4798
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10.0000 -161.1535320 -163.5279536 2.3744216 -161.1536364 1.7279 297.2862
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15.0000 -161.1536558 -163.6987455 2.5450896 -161.1536441 1.7279 296.7614
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20.0000 -161.1530773 -163.5258071 2.3727298 -161.1535727 1.7279 295.9650
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25.0000 -161.1536372 -163.7964586 2.6428214 -161.1535858 1.7279 295.8810
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30.0000 -161.1524367 -163.3246500 2.1722133 -161.1536754 1.7279 297.0638
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35.0000 -161.1544522 -163.9820047 2.8275526 -161.1536086 1.7279 296.7085
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40.0000 -161.1542158 -163.7759222 2.6217064 -161.1535411 1.7279 296.1794
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45.0000 -161.1537097 -163.6018979 2.4481882 -161.1535669 1.7279 296.5753
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50.0000 -161.1536972 -163.7746492 2.6209520 -161.1535845 1.7279 296.6577
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55.0000 -166.2036543 -166.2036543 0.0000000 -166.1493241 1.4157 3.1325
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60.0000 -166.2036543 -166.2036543 0.0000000 -166.2036543 1.4123 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -166.20365427525351 1.6435681798045061E-023
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