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_73.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 = 73 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: 73 7300
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main_MD> Size of nv and nvoiz: 73 7300
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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 = 73
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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> 2.0267181064193427E-002 1.5300750691562164E-003 5.9673131538650108E-002 initial drift of cluster / NP1 for coalescence
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init> 0.28036508027035018 0.32398965080012965 0.31455415949450649 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9474241988141118E-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) -0.96477 0.79900 -2.67279
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force_rgl> df(natom) 0.31204 -1.63365 1.04335
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preparo> THERMALIZATION PROCESS AT 328.18530817130932
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -184.02948177535580 3.3800390859701430 -187.40952086132594 3.8010384678502683E-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) -0.68398 -0.40221 -1.23514
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force_rgl> df(natom) -0.13327 -0.23510 -0.06941
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -184.0289491 -187.4866716 3.4577225 -184.0289214 1.7932 358.0083
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10.0000 -184.0274468 -186.9385273 2.9110805 -184.0289818 1.7932 356.5656
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15.0000 -184.0279638 -186.9775270 2.9495632 -184.0289024 1.7932 357.7438
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20.0000 -184.0283998 -187.2906021 3.2622023 -184.0290099 1.7932 357.8009
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25.0000 -184.0286689 -187.2888718 3.2602029 -184.0290082 1.7932 357.9342
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30.0000 -184.0279683 -186.9927811 2.9648128 -184.0288647 1.7932 356.8466
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35.0000 -184.0283788 -187.0479238 3.0195451 -184.0289341 1.7932 359.6013
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40.0000 -184.0287015 -187.4022691 3.3735676 -184.0290061 1.7932 357.5406
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45.0000 -184.0302458 -187.8048791 3.7746334 -184.0289573 1.7932 358.1238
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50.0000 -184.0282666 -187.3902010 3.3619344 -184.0289766 1.7932 358.5653
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55.0000 -191.0121216 -191.0121216 0.0000000 -190.9410603 1.3974 3.8424
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60.0000 -191.0121216 -191.0121216 0.0000000 -191.0121216 1.3934 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -191.01212161435524 5.7252286151859312E-018
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