69 lines
4.6 KiB
Plaintext
69 lines
4.6 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_28.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 = 28 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: 28 2800
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main_MD> Size of nv and nvoiz: 28 2800
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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 = 28
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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> -7.7591885219729109E-002 -3.4470153981371050E-002 0.11325448475931056 initial drift of cluster / NP1 for coalescence
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init> 0.28741429951856229 0.38008086577199945 0.26300768887566278 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.4955502198678557E-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) -1.52546 0.74566 0.44004
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force_rgl> df(natom) -2.04055 1.78138 3.28277
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preparo> THERMALIZATION PROCESS AT 1071.3559438627653
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -56.963087915411073 5.9938587250531850 -62.956946640464260 6.1666087349979571E-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) -0.04646 3.25180 0.80387
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force_rgl> df(natom) 1.97514 0.30094 -0.94790
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -56.9660983 -61.7712199 4.8051216 -56.9630583 2.7803 1404.7021
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10.0000 -56.9628534 -62.5469506 5.5840972 -56.9628362 2.7803 1426.4646
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15.0000 -56.9640521 -63.0601809 6.0961288 -56.9630190 2.7803 1502.6879
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20.0000 -56.9657758 -62.8084848 5.8427091 -56.9629451 2.7803 1473.7679
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25.0000 -56.9621817 -62.6183522 5.6561704 -56.9631763 2.7803 1479.4286
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30.0000 -56.9620330 -62.2278760 5.2658430 -56.9631656 2.7803 1463.1866
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35.0000 -56.9646954 -61.6504762 4.6857809 -56.9627868 2.7803 1420.4588
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40.0000 -56.9614307 -62.1336544 5.1722237 -56.9630603 2.7803 1437.6426
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45.0000 -56.9636698 -62.1388345 5.1751646 -56.9630665 2.7803 1477.1222
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50.0000 -56.9649730 -62.1261000 5.1611271 -56.9628496 2.7803 1426.9948
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55.0000 -67.7523343 -67.7526728 0.0003384 -67.4791409 1.6399 20.2742
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60.0000 -68.5561195 -68.5623678 0.0062483 -68.1265651 1.5696 4.0765
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65.0000 -68.6070458 -68.6070458 0.0000000 -68.5996497 1.5183 0.3100
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70.0000 -68.6070459 -68.6070459 0.0000000 -68.6070459 1.5175 0.0000
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70.000000000000000 QUENCHING END FOR TPAR<TMIN -68.607045887678211 3.1144800871819817E-012
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