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_44.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 = 44 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: 44 4400
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main_MD> Size of nv and nvoiz: 44 4400
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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 = 44
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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> 0.16874102337615102 1.0460174458216252E-002 -0.14627769755698691 initial drift of cluster / NP1 for coalescence
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init> 0.34076112859168223 0.31119308197359757 0.28341485267964450 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.7609164612087489E-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) 0.08562 2.75757 -1.57776
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force_rgl> df(natom) -1.21377 2.66471 -0.73706
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preparo> THERMALIZATION PROCESS AT 269.57701838544136
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -108.04295206489117 1.8343299924755543 -109.87728205736673 3.7877352526970588E-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) -0.97566 -1.30512 -1.07763
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force_rgl> df(natom) -0.13170 0.01138 -0.77231
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -108.0418595 -109.7301222 1.6882627 -108.0430282 1.7457 347.2460
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10.0000 -108.0441239 -110.2829378 2.2388139 -108.0431493 1.7457 342.5517
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15.0000 -108.0426611 -109.9049357 1.8622746 -108.0430247 1.7457 344.2575
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20.0000 -108.0438814 -110.0114234 1.9675420 -108.0431601 1.7457 348.5652
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25.0000 -108.0426909 -109.8066983 1.7640073 -108.0431189 1.7457 343.0710
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30.0000 -108.0434151 -110.0712909 2.0278757 -108.0431346 1.7457 339.7617
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35.0000 -108.0428033 -109.9421494 1.8993461 -108.0431080 1.7457 338.6436
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40.0000 -108.0430500 -109.9392132 1.8961632 -108.0430939 1.7457 337.0573
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45.0000 -108.0430779 -109.8018336 1.7587557 -108.0431024 1.7457 342.0714
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50.0000 -108.0424846 -109.8696331 1.8271485 -108.0430473 1.7457 337.3744
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55.0000 -111.9460438 -111.9461520 0.0001082 -111.8685888 1.4387 3.7506
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60.0000 -111.9478271 -111.9478272 0.0000001 -111.9475335 1.4324 0.0043
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65.0000 -111.9478286 -111.9478286 0.0000000 -111.9478284 1.4324 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -111.94782857023368 1.0269222912669984E-008
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