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_56.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 = 56 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: 56 5600
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main_MD> Size of nv and nvoiz: 56 5600
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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 = 56
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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> 1.7639261410192626E-002 -0.12006703635588829 -9.2545533420951037E-002 initial drift of cluster / NP1 for coalescence
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init> 0.36644094255185244 0.35424004240461776 0.34562146560576557 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.8842476033571040E-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) 1.37279 1.62285 -1.12971
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force_rgl> df(natom) 0.01139 0.84765 -0.24242
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preparo> THERMALIZATION PROCESS AT 307.80426603782087
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -140.60230377948997 1.6082539125722934 -142.21055769206225 3.6124039266363124E-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) 0.64459 0.93514 1.28311
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force_rgl> df(natom) 1.90639 1.86874 0.81464
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -140.6031812 -142.7863097 2.1831285 -140.6032106 1.6804 268.6613
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10.0000 -140.6028665 -142.7102542 2.1073877 -140.6032735 1.6804 274.2124
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15.0000 -140.6035992 -142.3558816 1.7522825 -140.6031892 1.6804 275.1167
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20.0000 -140.6034690 -142.5636240 1.9601550 -140.6032577 1.6804 275.6212
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25.0000 -140.6028316 -142.5727058 1.9698743 -140.6033113 1.6804 275.6002
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30.0000 -140.6034490 -142.5486111 1.9451621 -140.6032938 1.6804 275.7957
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35.0000 -140.6033282 -142.7266198 2.1232917 -140.6032454 1.6804 274.2568
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40.0000 -140.6027994 -142.2737256 1.6709262 -140.6032129 1.6804 272.3973
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45.0000 -140.6038399 -142.6716449 2.0678050 -140.6032300 1.6804 266.6894
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50.0000 -140.6033935 -142.5859290 1.9825355 -140.6031710 1.6804 268.2920
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55.0000 -144.5768410 -144.5777338 0.0008928 -144.5072095 1.4137 3.0342
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60.0000 -144.6761527 -144.6761527 0.0000000 -144.6397186 1.4047 0.3659
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65.0000 -144.6761527 -144.6761527 0.0000000 -144.6761527 1.4022 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -144.67615274862322 1.4352797424251574E-015
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