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_71.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 = 71 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: 71 7100
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main_MD> Size of nv and nvoiz: 71 7100
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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 = 71
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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> 0.15198188400999538 5.0303768912668863E-002 -7.4797630095376114E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32121315785715077 0.33330494473627298 0.26983115660865975 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.7933485869970781E-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) 1.83643 1.00959 -0.73383
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force_rgl> df(natom) 0.64525 0.61825 -0.34287
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preparo> THERMALIZATION PROCESS AT 279.95397769552369
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -179.89168434001013 2.4711108627162490 -182.36279520272637 3.6603971789075441E-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) -0.87787 -0.30849 -1.19829
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force_rgl> df(natom) -1.79669 -0.79243 -1.14563
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -179.8921114 -182.5851964 2.6930850 -179.8919439 1.7239 283.6923
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10.0000 -179.8929989 -182.6700326 2.7770337 -179.8920468 1.7239 284.9136
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15.0000 -179.8919776 -182.4136642 2.5216866 -179.8920674 1.7239 285.1208
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20.0000 -179.8927050 -182.6738829 2.7811779 -179.8918859 1.7239 283.4556
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25.0000 -179.8928672 -182.5642576 2.6713904 -179.8920111 1.7239 284.8717
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30.0000 -179.8923181 -182.4137166 2.5213985 -179.8920668 1.7239 285.7605
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35.0000 -179.8923402 -182.6797089 2.7873687 -179.8919733 1.7239 284.2561
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40.0000 -179.8925023 -182.6497873 2.7572851 -179.8920237 1.7239 285.1083
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45.0000 -179.8912418 -182.3661701 2.4749282 -179.8920449 1.7239 285.8869
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50.0000 -179.8923837 -182.7546913 2.8623076 -179.8920422 1.7239 285.0566
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55.0000 -185.2835197 -185.2835197 0.0000000 -185.2250132 1.4128 2.8463
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60.0000 -185.2835197 -185.2835197 0.0000000 -185.2835197 1.4094 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -185.28351974622930 4.5618202270080474E-020
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