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_83.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 = 83 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: 83 8300
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main_MD> Size of nv and nvoiz: 83 8300
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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 = 83
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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> 1.9556073040372962E-002 3.9055096021920155E-004 6.5658820920251382E-002 initial drift of cluster / NP1 for coalescence
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init> 0.27753803903519020 0.30936578311036955 0.31882997957987230 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9265955336647217E-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) 0.25620 -0.22374 2.88381
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force_rgl> df(natom) 2.43854 -0.66135 -0.00494
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preparo> THERMALIZATION PROCESS AT 320.91354800770989
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -210.89883936721796 3.3448504079346932 -214.24368977515266 3.7672880917978530E-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) 1.67177 1.13128 1.62954
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force_rgl> df(natom) -0.25300 0.51202 0.28091
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -210.9003390 -214.4069780 3.5066390 -210.9003326 1.7842 322.6724
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10.0000 -210.9003106 -214.3059888 3.4056782 -210.9004060 1.7842 325.4924
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15.0000 -210.8995467 -214.1818022 3.2822555 -210.9002773 1.7842 324.6033
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20.0000 -210.9025243 -214.6621451 3.7596209 -210.9004130 1.7842 325.0543
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25.0000 -210.9000008 -214.1898088 3.2898080 -210.9004357 1.7842 325.7975
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30.0000 -210.9005117 -214.3217283 3.4212166 -210.9003393 1.7842 324.6771
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35.0000 -210.9016088 -214.9330009 4.0313920 -210.9004780 1.7842 325.6624
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40.0000 -210.8994617 -214.2482360 3.3487742 -210.9003056 1.7842 323.8874
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45.0000 -210.8997446 -214.2870860 3.3873415 -210.9004786 1.7842 325.6103
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50.0000 -210.9002355 -214.3096535 3.4094180 -210.9003925 1.7842 325.1479
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55.0000 -218.0448961 -218.0448961 0.0000000 -217.9625027 1.4131 3.5357
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60.0000 -218.0448961 -218.0448961 0.0000000 -218.0448961 1.4087 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -218.04489607840247 9.0426622731410206E-016
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