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_14.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 = 14 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: 14 1400
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main_MD> Size of nv and nvoiz: 14 1400
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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 = 14
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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> 6.0361655901239430E-002 2.5635973090896665E-002 -0.30788707566835022 initial drift of cluster / NP1 for coalescence
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init> 0.52419530306848161 0.40693139785225368 0.27159510671620940 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8934018966124261E-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) -2.49238 0.52111 -0.67659
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force_rgl> df(natom) 0.59692 -0.74194 0.38085
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preparo> THERMALIZATION PROCESS AT 310.40037939513650
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -31.803602067215458 0.40026279246442314 -32.203864859679882 3.9381398113214934E-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) -3.15188 -1.98060 -3.55139
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force_rgl> df(natom) -0.31225 0.40089 0.29072
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -31.8041262 -32.3392696 0.5351434 -31.8038451 1.6348 337.4058
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10.0000 -31.8040059 -32.4324934 0.6284875 -31.8038179 1.6348 336.2238
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15.0000 -31.8039404 -32.4392838 0.6353435 -31.8038483 1.6348 320.4707
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20.0000 -31.8039791 -32.4550253 0.6510462 -31.8038499 1.6348 334.5169
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25.0000 -31.8038041 -32.4476659 0.6438618 -31.8038342 1.6348 327.6781
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30.0000 -31.8035881 -32.3156889 0.5121008 -31.8038122 1.6348 320.4808
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35.0000 -31.8041051 -32.5046872 0.7005821 -31.8038323 1.6348 326.1640
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40.0000 -31.8037786 -32.3732926 0.5695140 -31.8038760 1.6348 331.1271
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45.0000 -31.8036586 -32.3982280 0.5945694 -31.8037380 1.6348 317.9753
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50.0000 -31.8033430 -32.3323625 0.5290195 -31.8037841 1.6348 309.6284
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55.0000 -32.8667630 -32.8667633 0.0000003 -32.8414624 1.4562 3.5866
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60.0000 -32.8667637 -32.8667637 0.0000000 -32.8667636 1.4518 0.0000
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60.000000000000000 QUENCHING END FOR TPAR<TMIN -32.866763670642335 6.8006174928112531E-012
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