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_54.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 = 54 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: 54 5400
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main_MD> Size of nv and nvoiz: 54 5400
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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 = 54
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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> 0.16984048123238044 6.1360728812430584E-002 -0.10020604640444264 initial drift of cluster / NP1 for coalescence
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init> 0.32959080067257346 0.32179117318062672 0.28618798366556220 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8873039680639251E-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) -1.77914 2.83266 -3.15253
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force_rgl> df(natom) 0.25601 0.33521 0.17343
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preparo> THERMALIZATION PROCESS AT 310.26326631637329
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -134.52756581594264 2.4556968466567586 -136.98326266259940 3.7253317287580940E-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) 1.63379 0.48172 0.44295
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force_rgl> df(natom) 1.15549 1.08448 0.84089
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -134.5265308 -136.6076443 2.0811136 -134.5275169 1.7340 356.4072
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10.0000 -134.5274770 -136.8771742 2.3496973 -134.5273323 1.7340 355.5158
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15.0000 -134.5267125 -136.7925468 2.2658343 -134.5274991 1.7340 357.8396
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20.0000 -134.5271989 -136.9810904 2.4538915 -134.5274359 1.7340 356.5326
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25.0000 -134.5276318 -137.0183936 2.4907619 -134.5275010 1.7340 358.3553
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30.0000 -134.5282094 -136.9364629 2.4082535 -134.5273732 1.7340 356.6528
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35.0000 -134.5276358 -137.0168281 2.4891923 -134.5274919 1.7340 355.8253
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40.0000 -134.5275131 -136.9819146 2.4544015 -134.5274061 1.7340 357.7475
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45.0000 -134.5283470 -137.1204397 2.5920927 -134.5274875 1.7340 356.7288
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50.0000 -134.5267879 -136.8052527 2.2784648 -134.5274763 1.7340 356.3511
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55.0000 -139.5106644 -139.5106644 0.0000000 -139.4458023 1.3897 4.1582
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60.0000 -139.5106644 -139.5106644 0.0000000 -139.5106644 1.3852 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -139.51066438311409 4.2359788077627836E-025
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