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_32.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 = 32 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: 32 3200
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main_MD> Size of nv and nvoiz: 32 3200
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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 = 32
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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> 0.12334793215291739 -0.10159881338662302 -0.24644494056047250 initial drift of cluster / NP1 for coalescence
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init> 0.41519114799407253 0.31686369942169162 0.24759053498874065 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9295848225589101E-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) 0.54616 1.59962 0.28602
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force_rgl> df(natom) 1.03309 0.60834 0.46535
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preparo> THERMALIZATION PROCESS AT 323.84555934817689
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -77.160615383669892 1.4563773509226079 -78.616992734592500 3.7946242872389651E-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) -0.90056 -0.28298 -0.71078
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force_rgl> df(natom) 0.23388 -0.34607 -0.10426
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -77.1599710 -78.3490763 1.1891052 -77.1600595 1.7104 323.1492
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10.0000 -77.1596963 -78.5216786 1.3619823 -77.1599354 1.7104 316.4181
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15.0000 -77.1604113 -78.6424153 1.4820040 -77.1599391 1.7104 310.6801
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20.0000 -77.1596915 -78.3432256 1.1835341 -77.1599106 1.7104 310.5187
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25.0000 -77.1603400 -78.6299831 1.4696431 -77.1598741 1.7104 308.2517
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30.0000 -77.1599370 -78.4922849 1.3323479 -77.1600345 1.7104 324.0545
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35.0000 -77.1602255 -78.4938717 1.3336462 -77.1599411 1.7104 320.0394
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40.0000 -77.1603210 -78.6962920 1.5359711 -77.1600452 1.7104 327.9794
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45.0000 -77.1603274 -78.4023309 1.2420035 -77.1600660 1.7104 330.7295
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50.0000 -77.1599852 -78.4398270 1.2798418 -77.1600895 1.7104 334.9912
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55.0000 -79.8732208 -79.8732280 0.0000072 -79.8213923 1.4464 3.7905
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60.0000 -79.8732984 -79.8732984 0.0000000 -79.8732892 1.4412 0.0003
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65.0000 -79.8732984 -79.8732984 0.0000000 -79.8732984 1.4412 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -79.873298447748326 1.2627605133579669E-010
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