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_80.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 = 80 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: 80 8000
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main_MD> Size of nv and nvoiz: 80 8000
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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 = 80
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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> 9.1121176772209364E-002 -4.2529655443688343E-002 -0.12667964977984952 initial drift of cluster / NP1 for coalescence
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init> 0.34668746501861680 0.35536269882371230 0.31825658734713030 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8719722439997878E-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) -1.06101 2.04025 1.29823
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force_rgl> df(natom) -0.67568 -1.22750 -1.39854
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preparo> THERMALIZATION PROCESS AT 303.94388955443543
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -203.44675288486499 3.4732707720408111 -206.92002365690581 3.7007224007754491E-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) 0.78163 0.53560 -0.25943
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force_rgl> df(natom) 1.47530 0.78897 0.11827
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -203.4446793 -206.2794764 2.8347971 -203.4454541 1.7534 298.9725
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10.0000 -203.4457694 -206.7230009 3.2772315 -203.4454907 1.7534 298.2619
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15.0000 -203.4452374 -206.6140955 3.1688581 -203.4456245 1.7534 299.9774
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20.0000 -203.4454611 -206.8457986 3.4003376 -203.4456244 1.7534 300.2302
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25.0000 -203.4459231 -206.6211650 3.1752419 -203.4455745 1.7534 300.2858
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30.0000 -203.4449835 -206.5968909 3.1519074 -203.4454967 1.7534 298.5680
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35.0000 -203.4458217 -206.6588348 3.2130131 -203.4455964 1.7534 299.0803
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40.0000 -203.4434786 -205.9283983 2.4849197 -203.4455442 1.7534 299.3984
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45.0000 -203.4453243 -206.2919188 2.8465945 -203.4455705 1.7534 299.8061
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50.0000 -203.4459049 -206.7471627 3.3012579 -203.4455004 1.7534 298.9552
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55.0000 -209.8272394 -209.8272394 0.0000000 -209.7586985 1.4134 3.2267
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60.0000 -209.8272394 -209.8272394 0.0000000 -209.8272394 1.4097 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -209.82723937578081 7.4599709583402302E-016
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