75 lines
5.2 KiB
Plaintext
75 lines
5.2 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 = 3.8201416446075362E-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) 2.16564 -1.14768 -0.46848
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force_rgl> df(natom) 2.36537 2.77437 1.84016
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preparo> THERMALIZATION PROCESS AT 1273.7172700343860
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preparo> TOTAL ENERGY, KINETIC EN., POT. ENERGY, DELTA
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5000 -66.420809288476562 10.313352109915183 -76.734161398391748 7.4774871826870429E-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) -1.29295 -1.12445 -3.60374
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force_rgl> df(natom) -1.78433 -1.53452 -0.23735
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Time[ps] Etot[eV] Epot[eV] Ekin[eV] <Etot> <Edelta> <Temp[K]>
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5.0000 -66.4105233 -74.7566882 8.3461649 -66.4129174 3.4428 2060.5320
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10.0000 -66.4162514 -74.9313520 8.5151006 -66.4131641 3.4427 2050.9208
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15.0000 -66.4096178 -74.5857236 8.1761059 -66.4129382 3.4428 1998.2112
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20.0000 -66.4143020 -74.9934531 8.5791511 -66.4130986 3.4427 2019.1557
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25.0000 -66.4156344 -74.1856225 7.7699882 -66.4125492 3.4428 2030.9556
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30.0000 -66.4111621 -76.6047258 10.1935637 -66.4128399 3.4428 2064.3205
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35.0000 -66.4073986 -74.8718285 8.4644299 -66.4130389 3.4427 2102.2694
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40.0000 -66.4117833 -75.7397709 9.3279876 -66.4128098 3.4428 1992.2592
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45.0000 -66.4179490 -77.0647914 10.6468424 -66.4125262 3.4428 2029.3790
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50.0000 -66.4151150 -77.0079961 10.5928811 -66.4128575 3.4428 2079.2189
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55.0000 -85.9531570 -85.9542625 0.0011056 -84.9711963 1.7083 29.8294
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60.0000 -85.9677228 -85.9677252 0.0000023 -85.9656711 1.6154 0.0507
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65.0000 -85.9863235 -85.9880667 0.0017432 -85.9700187 1.6150 0.0840
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70.0000 -86.1517519 -86.1526964 0.0009445 -86.0692466 1.6057 0.7139
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75.0000 -86.4079106 -86.4262672 0.0183566 -86.2263529 1.5910 1.5185
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80.0000 -86.5083841 -86.5083875 0.0000034 -86.5007691 1.5654 0.3795
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85.0000 -86.5084334 -86.5084368 0.0000034 -86.5084091 1.5647 0.0003
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90.0000 -86.5086901 -86.5087019 0.0000118 -86.5085348 1.5646 0.0015
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95.0000 -86.5087661 -86.5087661 0.0000000 -86.5087520 1.5646 0.0003
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100.0000 -86.5087662 -86.5087662 0.0000000 -86.5087662 1.5646 0.0000
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100.00000000000000 QUENCHING END FOR TPAR<TMIN -86.508766223664708 2.8165519543839166E-009
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