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_79.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 = 79 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: 79 7900
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main_MD> Size of nv and nvoiz: 79 7900
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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 = 79
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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> 0.12768418270370527 4.0942530806764278E-002 -9.2353924056266537E-002 initial drift of cluster / NP1 for coalescence
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init> 0.32729548119005958 0.35256518588483055 0.28789667522589141 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8377922826218092E-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) -0.60079 -4.17697 -2.74417
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force_rgl> df(natom) -0.82906 0.01006 -0.20166
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preparo> THERMALIZATION PROCESS AT 292.63885061898486
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -199.76543066729215 3.8418055030710367 -203.60723617036319 3.8185850923258725E-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) 0.63563 -0.66824 -0.09110
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force_rgl> df(natom) -0.86108 -0.97271 -0.46893
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -199.7653555 -203.0115083 3.2461528 -199.7646137 1.8079 320.6661
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10.0000 -199.7648499 -202.7018976 2.9370478 -199.7648836 1.8079 323.0721
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15.0000 -199.7658448 -203.2936245 3.5277797 -199.7646544 1.8079 318.8739
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20.0000 -199.7663354 -203.1697794 3.4034440 -199.7646095 1.8079 325.3234
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25.0000 -199.7649259 -203.0970744 3.3321484 -199.7647029 1.8079 317.5310
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30.0000 -199.7634908 -202.7569499 2.9934590 -199.7646390 1.8079 322.1064
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35.0000 -199.7648769 -203.2848603 3.5199835 -199.7646644 1.8079 323.7127
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40.0000 -199.7642263 -202.8335418 3.0693156 -199.7647303 1.8079 322.0401
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45.0000 -199.7645527 -203.2418524 3.4772997 -199.7647351 1.8079 322.0514
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50.0000 -199.7656783 -203.0623357 3.2966574 -199.7648132 1.8079 324.2866
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55.0000 -206.4350409 -206.4350431 0.0000022 -206.3529558 1.4500 3.4992
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60.0000 -206.4350729 -206.4350729 0.0000000 -206.4350674 1.4456 0.0000
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65.0000 -206.4350730 -206.4350730 0.0000000 -206.4350729 1.4456 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -206.43507295349062 1.6015703747078522E-009
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