71 lines
4.8 KiB
Plaintext
71 lines
4.8 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_90.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 = 90 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: 90 9000
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main_MD> Size of nv and nvoiz: 90 9000
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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 = 90
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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> 2.5873410983191212E-002 -1.2179423196757315E-002 6.7664509231963321E-002 initial drift of cluster / NP1 for coalescence
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init> 0.29065840096229556 0.31497941019492404 0.29708177239951372 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 3.6155064494436903E-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) -0.70798 5.12335 0.13426
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force_rgl> df(natom) 2.34201 -2.00479 2.87281
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preparo> THERMALIZATION PROCESS AT 1131.7616582321107
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -200.97677349061379 13.507913130844980 -214.48468662145876 6.7652449449435211E-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) 1.85065 5.13391 0.53152
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force_rgl> df(natom) 0.52899 0.33866 0.45609
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -200.9759454 -214.5916466 13.6157012 -200.9795191 3.2127 1174.2449
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10.0000 -200.9834146 -215.2014410 14.2180264 -200.9795065 3.2127 1154.4046
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15.0000 -200.9695960 -212.8631872 11.8935912 -200.9792369 3.2127 1146.2717
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20.0000 -200.9789214 -214.0902006 13.1112792 -200.9794591 3.2127 1155.3633
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25.0000 -200.9832766 -215.9681981 14.9849215 -200.9793474 3.2127 1132.8669
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30.0000 -200.9818181 -214.8016286 13.8198105 -200.9796151 3.2127 1155.3156
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35.0000 -200.9778117 -214.0496396 13.0718280 -200.9793786 3.2127 1152.5632
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40.0000 -200.9764609 -214.9819138 14.0054529 -200.9791693 3.2127 1127.9931
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45.0000 -200.9817229 -215.5485449 14.5668220 -200.9796749 3.2127 1170.5550
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50.0000 -200.9828860 -215.5547054 14.5718194 -200.9794372 3.2127 1162.9622
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55.0000 -232.5429288 -232.5667918 0.0238630 -231.4935886 1.6933 18.3866
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60.0000 -233.9342380 -233.9445623 0.0103243 -233.3785274 1.5994 2.0391
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65.0000 -234.2907810 -234.2913305 0.0005495 -234.1356138 1.5617 0.4917
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70.0000 -234.3019119 -234.3019380 0.0000261 -234.2986033 1.5536 0.0135
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75.0000 -234.3022967 -234.3022969 0.0000002 -234.3022142 1.5534 0.0005
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80.0000 -234.3023010 -234.3023010 0.0000000 -234.3023001 1.5534 0.0000
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80.000000000000000 QUENCHING END FOR TPAR<TMIN -234.30230103712100 2.0469710177883953E-007
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