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_29.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 = 29 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: 29 2900
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main_MD> Size of nv and nvoiz: 29 2900
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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 = 29
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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> 2.9032234213704163E-003 -0.15890239390210081 -0.13381957010768472 initial drift of cluster / NP1 for coalescence
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init> 0.34658293756780917 0.37824137676217473 0.35039233158849192 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8964435080456206E-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) -3.12051 -1.66090 -0.71580
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force_rgl> df(natom) 0.73683 0.81454 -0.37415
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preparo> THERMALIZATION PROCESS AT 313.28412567253179
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -69.596266154939656 0.82697594360290871 -70.423242098542559 3.7862052137507314E-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) -0.67313 -1.09075 -0.16397
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force_rgl> df(natom) 0.85102 1.11054 1.57229
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -69.5964564 -70.5890342 0.9925778 -69.5968332 1.6901 303.0445
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10.0000 -69.5963811 -70.5671234 0.9707423 -69.5968815 1.6901 307.9995
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15.0000 -69.5962902 -70.5312045 0.9349142 -69.5968878 1.6901 307.8351
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20.0000 -69.5964195 -70.6462573 1.0498377 -69.5968167 1.6901 293.6060
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25.0000 -69.5970454 -70.6042824 1.0072371 -69.5967890 1.6901 290.2100
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30.0000 -69.5974008 -71.1687254 1.5713246 -69.5967904 1.6901 300.9452
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35.0000 -69.5966421 -70.6105237 1.0138816 -69.5969022 1.6901 309.5803
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40.0000 -69.5970049 -70.8534064 1.2564015 -69.5968215 1.6901 301.7564
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45.0000 -69.5969000 -70.6939684 1.0970683 -69.5968200 1.6901 301.8884
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50.0000 -69.5974512 -70.7504925 1.1530413 -69.5968804 1.6901 307.5018
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55.0000 -71.9535254 -71.9535268 0.0000013 -71.9081121 1.4452 3.5829
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60.0000 -71.9535294 -71.9535294 0.0000000 -71.9535292 1.4404 0.0000
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65.0000 -71.9535294 -71.9535294 0.0000000 -71.9535294 1.4404 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -71.953529435425907 1.4725261697535488E-018
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