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_35.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 = 35 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: 35 3500
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main_MD> Size of nv and nvoiz: 35 3500
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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 = 35
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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> -5.2975644049993165E-002 -1.1839671928370267E-002 -3.8526567963074855E-003 initial drift of cluster / NP1 for coalescence
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init> 0.30400854836133173 0.31391977370455793 0.28894514900991081 scaling for velocity /for coalescence NP1
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init.f90 > facguy = 2.0735620181446392E-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) -1.18833 -0.44337 0.74141
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force_rgl> df(natom) 1.26130 -1.68247 1.73315
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preparo> THERMALIZATION PROCESS AT 375.27372963888376
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -82.207469782712295 3.0386100608201918 -85.246079843532485 4.3046407156226743E-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) -1.67670 -0.90825 -0.18904
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force_rgl> df(natom) 0.12856 1.40587 -0.50231
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -82.2068265 -85.4553797 3.2485532 -82.2063800 1.9667 622.9596
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10.0000 -82.2067014 -85.1116743 2.9049729 -82.2065451 1.9667 668.0708
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15.0000 -82.2057410 -85.1497149 2.9439740 -82.2063683 1.9667 643.7765
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20.0000 -82.2056231 -84.9219490 2.7163259 -82.2064633 1.9667 650.7090
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25.0000 -82.2060011 -84.8083514 2.6023503 -82.2063384 1.9667 638.2077
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30.0000 -82.2065460 -85.3361127 3.1295668 -82.2064048 1.9667 631.9674
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35.0000 -82.2062720 -85.0875145 2.8812426 -82.2064292 1.9667 650.6553
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40.0000 -82.2053439 -85.1715281 2.9661842 -82.2063150 1.9667 642.1479
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45.0000 -82.2069620 -85.1575751 2.9506131 -82.2062835 1.9667 633.2234
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50.0000 -82.2055414 -84.9612960 2.7557546 -82.2063570 1.9667 633.1256
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55.0000 -87.5815392 -87.5815404 0.0000011 -87.4996632 1.4720 6.8227
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60.0000 -87.5815477 -87.5815477 0.0000000 -87.5815467 1.4644 0.0000
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65.0000 -87.5815478 -87.5815478 0.0000000 -87.5815478 1.4644 0.0000
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65.000000000000000 QUENCHING END FOR TPAR<TMIN -87.581547752198730 1.8144741526213837E-011
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