73 lines
5.0 KiB
Plaintext
73 lines
5.0 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_76.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 = 76 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: 76 7600
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main_MD> Size of nv and nvoiz: 76 7600
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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 = 76
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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> 1.1247478670624688E-002 2.9984054817516815E-003 7.4018861304494601E-002 initial drift of cluster / NP1 for coalescence
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init> 0.27242681583874839 0.32405016685075322 0.30997979624761723 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9855264018878724E-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) -2.23322 0.53670 -0.36348
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force_rgl> df(natom) 1.91843 -1.13028 -3.11731
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preparo> THERMALIZATION PROCESS AT 341.15553536672962
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -191.68052895732120 3.7297124708691554 -195.41024142819035 3.8357000363153964E-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) -0.40179 -0.12712 0.52658
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force_rgl> df(natom) -0.11190 0.91889 0.78238
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -191.6791168 -195.0676660 3.3885492 -191.6792447 1.8125 342.7301
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10.0000 -191.6790538 -195.1525036 3.4734498 -191.6793431 1.8125 343.9179
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15.0000 -191.6792848 -194.8608452 3.1815604 -191.6792854 1.8125 338.8707
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20.0000 -191.6787678 -194.9107252 3.2319574 -191.6793126 1.8125 341.8631
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25.0000 -191.6787679 -195.1351299 3.4563621 -191.6792960 1.8125 343.2814
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30.0000 -191.6793533 -195.3481061 3.6687528 -191.6793440 1.8125 344.8080
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35.0000 -191.6798684 -194.9305537 3.2506852 -191.6792912 1.8125 344.7245
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40.0000 -191.6790902 -194.9165128 3.2374226 -191.6795337 1.8125 344.6476
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45.0000 -191.6787221 -195.0650042 3.3862821 -191.6792686 1.8125 342.7886
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50.0000 -191.6784600 -194.7175416 3.0390817 -191.6793940 1.8125 343.4818
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55.0000 -198.4815417 -198.4815995 0.0000578 -198.3712809 1.4396 4.1044
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60.0000 -198.4827226 -198.4827309 0.0000083 -198.4823783 1.4334 0.0021
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65.0000 -198.4829185 -198.4829202 0.0000017 -198.4828319 1.4333 0.0004
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70.0000 -198.4830667 -198.4830691 0.0000024 -198.4829897 1.4333 0.0003
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75.0000 -198.4834694 -198.4834799 0.0000105 -198.4831999 1.4333 0.0009
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80.0000 -198.4879605 -198.4879663 0.0000058 -198.4856067 1.4332 0.0101
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85.0000 -198.4880121 -198.4880121 0.0000000 -198.4880059 1.4330 0.0001
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90.0000 -198.4880121 -198.4880121 0.0000000 -198.4880121 1.4330 0.0000
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90.000000000000000 QUENCHING END FOR TPAR<TMIN -198.48801208834772 2.9023017457472359E-012
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