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_84.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 = 84 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: 84 8400
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main_MD> Size of nv and nvoiz: 84 8400
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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 = 84
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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> 2.2289730014267189E-002 -1.0385318274911034E-002 6.4406738152417542E-002 initial drift of cluster / NP1 for coalescence
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init> 0.27485426383838807 0.31532076381608831 0.31516450461924672 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 1.9562828838042127E-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) -1.00290 1.18961 0.13346
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force_rgl> df(natom) 2.00833 -1.58414 0.78001
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preparo> THERMALIZATION PROCESS AT 330.15801198884532
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -212.03981084462703 3.6316673951510521 -215.67147823977808 3.9413816429427213E-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) 0.39116 1.18877 -2.01878
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force_rgl> df(natom) -0.54484 -0.67931 -0.44342
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -212.0415513 -216.0460302 4.0044789 -212.0410239 1.8644 357.2391
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10.0000 -212.0410459 -216.0718988 4.0308529 -212.0410710 1.8644 355.6083
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15.0000 -212.0409973 -215.9443862 3.9033889 -212.0409508 1.8644 359.2932
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20.0000 -212.0410149 -216.0356234 3.9946085 -212.0411164 1.8644 355.6803
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25.0000 -212.0402721 -215.6553701 3.6150980 -212.0410690 1.8644 358.1441
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30.0000 -212.0397592 -215.8499835 3.8102244 -212.0409575 1.8644 356.5272
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35.0000 -212.0400462 -215.7970060 3.7569598 -212.0409876 1.8644 353.6701
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40.0000 -212.0413324 -215.8769786 3.8356462 -212.0410914 1.8644 358.3669
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45.0000 -212.0409470 -215.7096816 3.6687346 -212.0409762 1.8644 356.0501
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50.0000 -212.0417645 -216.1063012 4.0645367 -212.0410926 1.8644 357.9562
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55.0000 -220.1111155 -220.1111259 0.0000104 -220.0073685 1.4490 3.8812
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60.0000 -220.1111934 -220.1111934 0.0000000 -220.1111844 1.4436 0.0001
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65.0000 -220.1111935 -220.1111935 0.0000000 -220.1111935 1.4436 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -220.11119345522351 1.7307514246318149E-011
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